                      :-) GROMACS - gmx mdrun, 2021.5 (-:

                            GROMACS is written by:
     Andrey Alekseenko              Emile Apol              Rossen Apostolov     
         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       
       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        
     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      
    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      
       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      
      Aleksei Iupinov           Christoph Junghans             Joe Jordan        
    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        
      Carsten Kutzner              Per Larsson              Justin A. Lemkul     
       Viveca Lindahl            Magnus Lundborg             Erik Marklund       
        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       
        Szilard Pall               Sander Pronk              Roland Schulz       
       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      
       Peter Tieleman              Jon Vincent              Teemu Virolainen     
     Christian Wennberg            Maarten Wolf              Artem Zhmurov       
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2021.5
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /media/romi/My Book Duo/completed-simulation-oracle/14-7-23/1i9r/313k
Process ID:   52633
Command line:
  gmx mdrun -deffnm md_1_20 -cpi md_0_10.cpt -noappend -v

GROMACS version:    2021.5
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        CUDA
SIMD instructions:  AVX2_256
FFT library:        fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2020 NVIDIA Corporation;Built on Mon_Nov_30_19:08:53_PST_2020;Cuda compilation tools, release 11.2, V11.2.67;Build cuda_11.2.r11.2/compiler.29373293_0
CUDA compiler flags:-std=c++17;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-gencode;arch=compute_75,code=sm_75;-gencode;arch=compute_80,code=sm_80;-Wno-deprecated-gpu-targets;-gencode;arch=compute_86,code=sm_86;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_53,code=compute_53;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -fopenmp -O3 -DNDEBUG
CUDA driver:        11.40
CUDA runtime:       11.20


Running on 1 node with total 20 cores, 20 logical cores, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Only logical processor count
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA NVIDIA GeForce RTX 3070 Ti, compute cap.: 8.6, ECC:  no, stat: compatible


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.5850051
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50050000
   init-step                      = 0
   simulation-part                = 1
   mts                            = false
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 487291768
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 120
   fourier-ny                     = 120
   fourier-nz                     = 120
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     65867.8      843177
   ref-t:         313         313
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_0_10.cpt
  file generated by:     /usr/bin/gmx
  file generated at:     Fri May 26 23:45:47 2023

  GROMACS double prec.:  0
  simulation part #:     1
  step:                  9788250
  time:                  19576.500000

  Version mismatch,
    current program: 2021.5
    checkpoint file: 2019.6

The current GROMACS major version is not identical to the one that
generated the checkpoint file. In principle GROMACS does not support
continuation from checkpoints between different versions, so we advise
against this. If you still want to try your luck we recommend that you use
the -noappend flag to keep your output files from the two versions separate.
This might also work around errors where the output fields in the energy
file have changed between the different versions.

Changing nstlist from 10 to 100, rlist from 1 to 1.165

1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 20 OpenMP threads 

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1082 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 3.1745e-04


Using GPU 8x8 nonbonded short-range kernels

Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning:
  outer list: updated every 100 steps, buffer 0.165 nm, rlist 1.165 nm
  inner list: updated every  10 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 100 steps, buffer 0.319 nm, rlist 1.319 nm
  inner list: updated every  10 steps, buffer 0.043 nm, rlist 1.043 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 12999

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 447870 Atoms
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Mon Sep 18 21:48:48 2023

step 9789300: timed with pme grid 120 120 120, coulomb cutoff 1.000: 2019.1 M-cycles
step 9789500: timed with pme grid 108 108 108, coulomb cutoff 1.079: 2091.3 M-cycles
step 9789700: timed with pme grid 100 100 100, coulomb cutoff 1.165: 2072.7 M-cycles
step 9789900: timed with pme grid 84 84 84, coulomb cutoff 1.387: 2485.5 M-cycles
           Step           Time
        9790000    19580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22298e+04    5.93795e+04    4.08711e+04    3.79949e+03   -9.42511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82852e+04    3.77561e+05    9.46648e+05   -5.81634e+04   -7.28273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.12481e+04   -5.86030e+06    1.18368e+06   -4.67662e+06   -1.92421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.11123e+02   -3.37947e+01    5.01274e-06

step 9790100: timed with pme grid 96 96 96, coulomb cutoff 1.214: 2144.7 M-cycles
step 9790300: timed with pme grid 100 100 100, coulomb cutoff 1.165: 2076.5 M-cycles
step 9790500: timed with pme grid 104 104 104, coulomb cutoff 1.121: 2095.3 M-cycles
step 9790700: timed with pme grid 108 108 108, coulomb cutoff 1.079: 2011.6 M-cycles
step 9790900: timed with pme grid 112 112 112, coulomb cutoff 1.041: 2012.3 M-cycles
step 9791100: timed with pme grid 120 120 120, coulomb cutoff 1.000: 2050.7 M-cycles
step 9791300: timed with pme grid 96 96 96, coulomb cutoff 1.214: 2101.6 M-cycles
step 9791500: timed with pme grid 100 100 100, coulomb cutoff 1.165: 2079.4 M-cycles
step 9791700: timed with pme grid 104 104 104, coulomb cutoff 1.121: 2051.9 M-cycles
step 9791900: timed with pme grid 108 108 108, coulomb cutoff 1.079: 2007.8 M-cycles
step 9792100: timed with pme grid 112 112 112, coulomb cutoff 1.041: 2023.7 M-cycles
step 9792300: timed with pme grid 120 120 120, coulomb cutoff 1.000: 2011.7 M-cycles
step 9792500: timed with pme grid 96 96 96, coulomb cutoff 1.214: 2100.2 M-cycles
step 9792700: timed with pme grid 100 100 100, coulomb cutoff 1.165: 2052.4 M-cycles
step 9792900: timed with pme grid 104 104 104, coulomb cutoff 1.121: 2035.3 M-cycles
step 9793100: timed with pme grid 108 108 108, coulomb cutoff 1.079: 2017.1 M-cycles
step 9793300: timed with pme grid 112 112 112, coulomb cutoff 1.041: 2014.5 M-cycles
step 9793500: timed with pme grid 120 120 120, coulomb cutoff 1.000: 2007.1 M-cycles
              optimal pme grid 120 120 120, coulomb cutoff 1.000
           Step           Time
        9795000    19590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17320e+04    5.96863e+04    4.09727e+04    3.48139e+03   -9.33524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84310e+04    3.78199e+05    9.49873e+05   -5.81642e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09593e+04   -5.85758e+06    1.18606e+06   -4.67152e+06   -1.92388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13846e+02   -2.11129e+02    4.89742e+01    4.95722e-06

           Step           Time
        9800000    19600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12070e+04    5.96723e+04    4.11397e+04    3.72549e+03   -9.51931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83464e+04    3.78090e+05    9.45242e+05   -5.82010e+04   -7.30147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11681e+04   -5.86060e+06    1.18188e+06   -4.67872e+06   -1.92381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.11395e+02    2.50638e+00    4.93274e-06

           Step           Time
        9805000    19610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16807e+04    6.03654e+04    4.11905e+04    3.70950e+03   -9.47870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83420e+04    3.78352e+05    9.49506e+05   -5.81001e+04   -7.30766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13983e+04   -5.86069e+06    1.18161e+06   -4.67909e+06   -1.92361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.10664e+02    7.27346e+00    4.97247e-06

           Step           Time
        9810000    19620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19617e+04    6.01051e+04    4.10899e+04    3.69226e+03   -9.30368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80780e+04    3.76976e+05    9.49208e+05   -5.81963e+04   -7.30650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12486e+04   -5.86164e+06    1.18171e+06   -4.67993e+06   -1.92359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.11362e+02    2.03893e+01    4.88941e-06

           Step           Time
        9815000    19630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15985e+04    6.06915e+04    4.11229e+04    3.70710e+03   -9.51451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83001e+04    3.77556e+05    9.45070e+05   -5.81459e+04   -7.30146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14054e+04   -5.85966e+06    1.18162e+06   -4.67805e+06   -1.92343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12671e+02   -2.10996e+02   -3.08107e+01    4.90089e-06

           Step           Time
        9820000    19640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14657e+04    5.99436e+04    4.14160e+04    3.71950e+03   -9.58122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82345e+04    3.78166e+05    9.50473e+05   -5.81194e+04   -7.30829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09323e+04   -5.86164e+06    1.18467e+06   -4.67696e+06   -1.92339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13480e+02   -2.10804e+02    9.27181e+00    4.93478e-06

           Step           Time
        9825000    19650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13620e+04    6.05375e+04    4.12578e+04    3.59522e+03   -9.46967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82501e+04    3.77999e+05    9.49926e+05   -5.82595e+04   -7.30494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10495e+04   -5.85870e+06    1.18196e+06   -4.67673e+06   -1.92327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.11820e+02    6.24380e+01    4.92576e-06

           Step           Time
        9830000    19660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16622e+04    5.96465e+04    4.10153e+04    3.75500e+03   -9.38865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83884e+04    3.78125e+05    9.49740e+05   -5.81830e+04   -7.31184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09633e+04   -5.86611e+06    1.18146e+06   -4.68465e+06   -1.92318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.11265e+02    3.96608e+00    4.91335e-06

           Step           Time
        9835000    19670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17321e+04    6.06611e+04    4.09219e+04    3.72683e+03   -9.50044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82143e+04    3.77314e+05    9.46617e+05   -5.82069e+04   -7.30078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09611e+04   -5.85834e+06    1.18424e+06   -4.67410e+06   -1.92311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.11438e+02   -2.43996e+01    4.91802e-06

           Step           Time
        9840000    19680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21664e+04    6.03761e+04    4.11901e+04    3.65708e+03   -9.41265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80477e+04    3.78337e+05    9.44430e+05   -5.81024e+04   -7.29870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10431e+04   -5.85697e+06    1.18448e+06   -4.67248e+06   -1.92299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.10681e+02   -5.19540e+01    4.98313e-06

           Step           Time
        9845000    19690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13492e+04    6.00811e+04    4.11357e+04    3.69131e+03   -9.69468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82881e+04    3.78170e+05    9.50985e+05   -5.81712e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11222e+04   -5.85880e+06    1.18180e+06   -4.67700e+06   -1.92289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.11180e+02    4.79815e+01    4.87114e-06

           Step           Time
        9850000    19700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15933e+04    6.03921e+04    4.12194e+04    3.64774e+03   -9.51478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82074e+04    3.77591e+05    9.48705e+05   -5.81413e+04   -7.30232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12122e+04   -5.85741e+06    1.18480e+06   -4.67261e+06   -1.92282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13512e+02   -2.10963e+02    5.31678e+01    5.00089e-06

           Step           Time
        9855000    19710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18982e+04    6.04725e+04    4.13520e+04    3.78520e+03   -9.63818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81923e+04    3.77820e+05    9.52593e+05   -5.82939e+04   -7.31140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06710e+04   -5.86255e+06    1.18179e+06   -4.68076e+06   -1.92271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.12070e+02    1.16037e+02    4.86100e-06

           Step           Time
        9860000    19720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14563e+04    6.03870e+04    4.10988e+04    3.70338e+03   -9.40724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80072e+04    3.77056e+05    9.51062e+05   -5.81424e+04   -7.31134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07574e+04   -5.86536e+06    1.18221e+06   -4.68316e+06   -1.92266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.10971e+02   -1.83442e+01    5.00753e-06

           Step           Time
        9865000    19730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17748e+04    6.00729e+04    4.10542e+04    3.59945e+03   -9.54618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85916e+04    3.77037e+05    9.46793e+05   -5.81258e+04   -7.30582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07530e+04   -5.86381e+06    1.18308e+06   -4.68073e+06   -1.92258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.10850e+02    3.08464e+01    4.92236e-06

           Step           Time
        9870000    19740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16987e+04    6.05506e+04    4.10061e+04    3.64685e+03   -9.51454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82718e+04    3.76762e+05    9.44738e+05   -5.81296e+04   -7.30157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10781e+04   -5.86146e+06    1.18205e+06   -4.67941e+06   -1.92243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.10878e+02   -7.34009e+01    4.91881e-06

           Step           Time
        9875000    19750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16393e+04    6.04641e+04    4.13394e+04    3.58843e+03   -9.63974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80377e+04    3.77331e+05    9.46499e+05   -5.81495e+04   -7.30665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10614e+04   -5.86448e+06    1.18202e+06   -4.68246e+06   -1.92230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12777e+02   -2.11022e+02   -4.24603e+01    5.02588e-06

           Step           Time
        9880000    19760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13764e+04    6.04697e+04    4.14157e+04    3.69986e+03   -9.53096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82986e+04    3.77893e+05    9.47319e+05   -5.81574e+04   -7.30528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11636e+04   -5.86133e+06    1.18262e+06   -4.67871e+06   -1.92223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.11079e+02    1.43845e+01    4.93527e-06

           Step           Time
        9885000    19770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14374e+04    5.98970e+04    4.13667e+04    3.75205e+03   -9.54339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82366e+04    3.78300e+05    9.51671e+05   -5.81863e+04   -7.31456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11651e+04   -5.86646e+06    1.18324e+06   -4.68322e+06   -1.92213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.11289e+02    8.71894e+00    4.97394e-06

           Step           Time
        9890000    19780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18557e+04    6.02890e+04    4.13881e+04    3.68645e+03   -9.53638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81770e+04    3.77402e+05    9.50898e+05   -5.81416e+04   -7.30931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13667e+04   -5.86193e+06    1.18398e+06   -4.67795e+06   -1.92212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.10965e+02    7.75822e+00    4.92847e-06

           Step           Time
        9895000    19790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15556e+04    6.02357e+04    4.13685e+04    3.73678e+03   -9.51653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81812e+04    3.77627e+05    9.46685e+05   -5.81981e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10652e+04   -5.86048e+06    1.18077e+06   -4.67971e+06   -1.92200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.11375e+02   -4.50542e+00    4.84840e-06

           Step           Time
        9900000    19800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16009e+04    6.03566e+04    4.13154e+04    3.70621e+03   -9.54380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82978e+04    3.77660e+05    9.46653e+05   -5.80834e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11938e+04   -5.86174e+06    1.18333e+06   -4.67841e+06   -1.92193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.10543e+02   -5.75348e+01    4.94310e-06

           Step           Time
        9905000    19810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19095e+04    6.07696e+04    4.09050e+04    3.58962e+03   -9.42982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82536e+04    3.77425e+05    9.44123e+05   -5.81377e+04   -7.29671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12239e+04   -5.85608e+06    1.18305e+06   -4.67303e+06   -1.92178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.10936e+02   -1.63247e+01    4.95061e-06

           Step           Time
        9910000    19820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16099e+04    6.00602e+04    4.13440e+04    3.55760e+03   -9.49967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84787e+04    3.77514e+05    9.50715e+05   -5.81424e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13207e+04   -5.85877e+06    1.18405e+06   -4.67472e+06   -1.92168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.10971e+02    4.36792e+01    4.87495e-06

           Step           Time
        9915000    19830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18466e+04    6.02548e+04    4.15874e+04    3.79711e+03   -9.72118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81058e+04    3.77824e+05    9.45415e+05   -5.82017e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13122e+04   -5.85869e+06    1.18381e+06   -4.67488e+06   -1.92166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11401e+02   -1.09046e+01    4.95778e-06

           Step           Time
        9920000    19840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17477e+04    6.03800e+04    4.08411e+04    3.67983e+03   -9.70830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82728e+04    3.77074e+05    9.43163e+05   -5.81364e+04   -7.29484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12519e+04   -5.85627e+06    1.18039e+06   -4.67588e+06   -1.92147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12346e+02   -2.10927e+02   -1.64267e+01    4.85754e-06

           Step           Time
        9925000    19850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14672e+04    6.04120e+04    4.11837e+04    3.75219e+03   -9.26171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82559e+04    3.77864e+05    9.45921e+05   -5.81136e+04   -7.29927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11651e+04   -5.85662e+06    1.18427e+06   -4.67236e+06   -1.92157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.10762e+02   -1.57710e+01    5.04281e-06

           Step           Time
        9930000    19860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14896e+04    6.00196e+04    4.13135e+04    3.86183e+03   -9.66753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82999e+04    3.77781e+05    9.45074e+05   -5.81530e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08839e+04   -5.86451e+06    1.18551e+06   -4.67899e+06   -1.92146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13702e+02   -2.11047e+02   -4.63637e+01    4.91489e-06

           Step           Time
        9935000    19870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20498e+04    5.97991e+04    4.15143e+04    3.59295e+03   -9.69651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80676e+04    3.78798e+05    9.50104e+05   -5.81631e+04   -7.31201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10279e+04   -5.86492e+06    1.18437e+06   -4.68055e+06   -1.92132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.11120e+02   -2.09190e+01    4.96673e-06

           Step           Time
        9940000    19880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19962e+04    6.02311e+04    4.11465e+04    3.61685e+03   -9.60172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81462e+04    3.77571e+05    9.49186e+05   -5.81837e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07221e+04   -5.85995e+06    1.18124e+06   -4.67872e+06   -1.92118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.11270e+02    2.96760e+01    4.87267e-06

           Step           Time
        9945000    19890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16973e+04    5.99599e+04    4.10815e+04    3.77075e+03   -9.59191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83363e+04    3.78571e+05    9.44111e+05   -5.80991e+04   -7.30237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09720e+04   -5.86157e+06    1.18496e+06   -4.67660e+06   -1.92118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13556e+02   -2.10657e+02   -5.87307e+01    4.82469e-06

Writing checkpoint, step 9949700 at Mon Sep 18 22:03:49 2023


           Step           Time
        9950000    19900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11601e+04    6.03032e+04    4.10141e+04    3.65533e+03   -9.45997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82331e+04    3.77867e+05    9.54384e+05   -5.82353e+04   -7.31285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08820e+04   -5.86304e+06    1.18115e+06   -4.68189e+06   -1.92099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.11645e+02    7.30882e+01    4.96414e-06

           Step           Time
        9955000    19910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16412e+04    5.95408e+04    4.08722e+04    3.54011e+03   -9.23312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80657e+04    3.77967e+05    9.48096e+05   -5.81435e+04   -7.30821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09766e+04   -5.86489e+06    1.18368e+06   -4.68122e+06   -1.92105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.10979e+02   -3.92712e+01    5.03711e-06

           Step           Time
        9960000    19920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16148e+04    5.97597e+04    4.17346e+04    3.85816e+03   -9.54721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84371e+04    3.77544e+05    9.47791e+05   -5.80817e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10855e+04   -5.85802e+06    1.18002e+06   -4.67801e+06   -1.92093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12247e+02   -2.10531e+02   -1.25791e+00    4.93722e-06

           Step           Time
        9965000    19930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18001e+04    6.00445e+04    4.11764e+04    3.51573e+03   -9.56117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84330e+04    3.77964e+05    9.46264e+05   -5.82174e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08873e+04   -5.86300e+06    1.18462e+06   -4.67838e+06   -1.92086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.11514e+02   -6.60047e+00    4.87986e-06

           Step           Time
        9970000    19940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16907e+04    6.03425e+04    4.11518e+04    3.67370e+03   -9.70260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82756e+04    3.77449e+05    9.48597e+05   -5.81786e+04   -7.30483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08300e+04   -5.86070e+06    1.18214e+06   -4.67856e+06   -1.92079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.11233e+02    1.68082e+01    4.89596e-06

           Step           Time
        9975000    19950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11709e+04    6.03603e+04    4.11568e+04    3.70900e+03   -9.43087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81139e+04    3.78069e+05    9.50602e+05   -5.80954e+04   -7.30919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11053e+04   -5.86243e+06    1.18218e+06   -4.68025e+06   -1.92066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.10630e+02    1.24267e+01    5.02169e-06

           Step           Time
        9980000    19960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19927e+04    6.04582e+04    4.12596e+04    3.88166e+03   -9.67678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80360e+04    3.77968e+05    9.51866e+05   -5.81875e+04   -7.30865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10717e+04   -5.85998e+06    1.18418e+06   -4.67580e+06   -1.92048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.11298e+02    3.87760e+01    4.95609e-06

           Step           Time
        9985000    19970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14438e+04    6.03297e+04    4.09426e+04    3.75999e+03   -9.62965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82628e+04    3.78231e+05    9.51600e+05   -5.81755e+04   -7.31386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11325e+04   -5.86596e+06    1.18464e+06   -4.68132e+06   -1.92048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.11211e+02    5.34234e+01    4.95083e-06

           Step           Time
        9990000    19980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22698e+04    6.05355e+04    4.11016e+04    3.67696e+03   -9.63408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78887e+04    3.77030e+05    9.45843e+05   -5.81343e+04   -7.30029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09417e+04   -5.85877e+06    1.18332e+06   -4.67545e+06   -1.92036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13122e+02   -2.10912e+02   -2.51433e+01    4.96883e-06

           Step           Time
        9995000    19990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15691e+04    6.04876e+04    4.11966e+04    3.88595e+03   -9.67837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82385e+04    3.76514e+05    9.49911e+05   -5.81354e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10046e+04   -5.85794e+06    1.18494e+06   -4.67300e+06   -1.92033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13549e+02   -2.10920e+02    5.63340e+01    5.02576e-06

           Step           Time
       10000000    20000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18629e+04    5.98961e+04    4.10508e+04    3.80793e+03   -9.60228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80899e+04    3.78102e+05    9.47496e+05   -5.81445e+04   -7.30604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12616e+04   -5.86222e+06    1.18201e+06   -4.68021e+06   -1.92021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.10986e+02   -2.33192e+01    4.95017e-06

           Step           Time
       10005000    20010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19065e+04    6.05024e+04    4.13785e+04    3.78310e+03   -9.80996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82942e+04    3.78048e+05    9.46741e+05   -5.81636e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11131e+04   -5.86110e+06    1.18391e+06   -4.67719e+06   -1.92008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.11125e+02   -1.16691e+01    4.98115e-06

           Step           Time
       10010000    20020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16394e+04    6.04129e+04    4.14711e+04    3.74603e+03   -9.89889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80453e+04    3.77840e+05    9.47571e+05   -5.81725e+04   -7.30238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11258e+04   -5.85860e+06    1.18169e+06   -4.67690e+06   -1.92005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.11189e+02    3.58526e+01    4.99013e-06

           Step           Time
       10015000    20030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19134e+04    5.97208e+04    4.09686e+04    3.73095e+03   -9.64422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82038e+04    3.78466e+05    9.46127e+05   -5.81808e+04   -7.30523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10170e+04   -5.86291e+06    1.18216e+06   -4.68075e+06   -1.91983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.11249e+02   -3.55911e+01    5.02726e-06

           Step           Time
       10020000    20040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19348e+04    6.01727e+04    4.10093e+04    3.61826e+03   -9.62275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80953e+04    3.78279e+05    9.44863e+05   -5.80975e+04   -7.29681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09772e+04   -5.85558e+06    1.18418e+06   -4.67139e+06   -1.91985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.10645e+02   -3.36434e+01    4.97752e-06

           Step           Time
       10025000    20050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14969e+04    6.04644e+04    4.12647e+04    3.82727e+03   -9.60075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81314e+04    3.78053e+05    9.43697e+05   -5.81355e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09533e+04   -5.86038e+06    1.18247e+06   -4.67791e+06   -1.91973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.10921e+02   -8.50391e+01    4.91615e-06

           Step           Time
       10030000    20060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19123e+04    5.95252e+04    4.14601e+04    3.66216e+03   -9.31976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82011e+04    3.78468e+05    9.49573e+05   -5.82257e+04   -7.30998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10744e+04   -5.86364e+06    1.18092e+06   -4.68272e+06   -1.91954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12486e+02   -2.11575e+02   -1.08676e+01    4.94818e-06

           Step           Time
       10035000    20070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20301e+04    5.98174e+04    4.10333e+04    3.79536e+03   -9.42501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82098e+04    3.78198e+05    9.51699e+05   -5.81376e+04   -7.31158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09929e+04   -5.86336e+06    1.18444e+06   -4.67893e+06   -1.91955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.10936e+02    1.63347e+01    4.99574e-06

           Step           Time
       10040000    20080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14837e+04    5.99444e+04    4.15460e+04    3.71484e+03   -9.62211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84460e+04    3.77554e+05    9.51317e+05   -5.81040e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11538e+04   -5.86070e+06    1.18135e+06   -4.67935e+06   -1.91943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.10693e+02    4.58207e+01    4.93516e-06

           Step           Time
       10045000    20090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18087e+04    6.08699e+04    4.14006e+04    3.65205e+03   -9.49634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80409e+04    3.76824e+05    9.46252e+05   -5.81733e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06397e+04   -5.86185e+06    1.18256e+06   -4.67929e+06   -1.91933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11194e+02   -6.44114e+01    4.97005e-06

           Step           Time
       10050000    20100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19173e+04    6.08887e+04    4.12856e+04    3.64883e+03   -9.58534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81377e+04    3.76264e+05    9.50306e+05   -5.81810e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09559e+04   -5.85891e+06    1.18210e+06   -4.67681e+06   -1.91916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11251e+02    3.44288e+01    4.95255e-06

           Step           Time
       10055000    20110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13539e+04    5.99708e+04    4.14727e+04    3.77504e+03   -9.39315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83633e+04    3.77662e+05    9.46274e+05   -5.82069e+04   -7.30137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09961e+04   -5.85910e+06    1.18314e+06   -4.67596e+06   -1.91916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.11438e+02    1.96985e+01    4.92585e-06

           Step           Time
       10060000    20120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14764e+04    5.99913e+04    4.11745e+04    3.73494e+03   -9.60608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81550e+04    3.77387e+05    9.48509e+05   -5.81289e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07566e+04   -5.86295e+06    1.18321e+06   -4.67974e+06   -1.91911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.10872e+02    1.24935e+01    4.92726e-06

           Step           Time
       10065000    20130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16283e+04    6.06004e+04    4.13473e+04    3.76487e+03   -9.63192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83806e+04    3.77420e+05    9.45877e+05   -5.80959e+04   -7.30031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11401e+04   -5.85787e+06    1.18541e+06   -4.67247e+06   -1.91897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13674e+02   -2.10634e+02   -2.81616e+00    4.95453e-06

           Step           Time
       10070000    20140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16093e+04    6.07694e+04    4.12415e+04    3.76005e+03   -9.71108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82404e+04    3.77951e+05    9.48763e+05   -5.82050e+04   -7.30060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13099e+04   -5.85487e+06    1.18365e+06   -4.67122e+06   -1.91889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.11424e+02    5.73434e+01    4.92481e-06

           Step           Time
       10075000    20150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17113e+04    6.00634e+04    4.11225e+04    3.46258e+03   -9.58269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80490e+04    3.77094e+05    9.48141e+05   -5.81600e+04   -7.30604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11253e+04   -5.86301e+06    1.18266e+06   -4.68035e+06   -1.91882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.11098e+02   -2.77324e+01    4.93436e-06

           Step           Time
       10080000    20160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17328e+04    6.04848e+04    4.12460e+04    3.70453e+03   -9.54523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81434e+04    3.77204e+05    9.46986e+05   -5.80659e+04   -7.29965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11716e+04   -5.85659e+06    1.18141e+06   -4.67518e+06   -1.91870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.10417e+02   -6.42023e+00    4.90829e-06

           Step           Time
       10085000    20170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15573e+04    5.99152e+04    4.10831e+04    3.65461e+03   -9.72283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83424e+04    3.77532e+05    9.51977e+05   -5.81998e+04   -7.30538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10793e+04   -5.85816e+06    1.18208e+06   -4.67609e+06   -1.91862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12793e+02   -2.11387e+02    5.63458e+01    4.91621e-06

           Step           Time
       10090000    20180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18066e+04    5.99291e+04    4.11691e+04    3.61384e+03   -9.47804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82990e+04    3.77667e+05    9.49502e+05   -5.81854e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10444e+04   -5.86196e+06    1.18366e+06   -4.67830e+06   -1.91852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.11282e+02   -1.50774e+01    5.00156e-06

           Step           Time
       10095000    20190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14432e+04    5.96097e+04    4.11075e+04    3.56853e+03   -9.47655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80934e+04    3.77113e+05    9.45754e+05   -5.81530e+04   -7.30184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10948e+04   -5.86169e+06    1.17948e+06   -4.68220e+06   -1.91849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12106e+02   -2.11048e+02   -1.97599e+01    4.91692e-06

           Step           Time
       10100000    20200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16976e+04    6.02158e+04    4.10775e+04    3.61567e+03   -9.55229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80911e+04    3.77707e+05    9.48470e+05   -5.81195e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10645e+04   -5.86213e+06    1.18044e+06   -4.68169e+06   -1.91830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12358e+02   -2.10805e+02   -1.82868e+01    4.88427e-06

           Step           Time
       10105000    20210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09818e+04    6.03854e+04    4.10314e+04    3.58668e+03   -9.43655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83193e+04    3.77856e+05    9.49605e+05   -5.81235e+04   -7.30862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08623e+04   -5.86355e+06    1.18066e+06   -4.68289e+06   -1.91818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.10834e+02    2.58458e+01    4.99546e-06

           Step           Time
       10110000    20220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11022e+04    6.03922e+04    4.11441e+04    3.66945e+03   -9.60577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86701e+04    3.77705e+05    9.48907e+05   -5.80997e+04   -7.30139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13427e+04   -5.85616e+06    1.18271e+06   -4.67345e+06   -1.91813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.10661e+02    6.85229e+01    4.98596e-06

Writing checkpoint, step 10112600 at Mon Sep 18 22:18:49 2023


           Step           Time
       10115000    20230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13100e+04    6.05229e+04    4.06890e+04    3.67127e+03   -9.62964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81770e+04    3.77403e+05    9.45997e+05   -5.81214e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10452e+04   -5.86253e+06    1.18448e+06   -4.67805e+06   -1.91815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.10819e+02   -2.34747e+01    4.96736e-06

           Step           Time
       10120000    20240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17827e+04    6.01334e+04    4.10110e+04    3.63011e+03   -9.51848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80959e+04    3.77480e+05    9.47126e+05   -5.81506e+04   -7.30433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10414e+04   -5.86170e+06    1.18034e+06   -4.68136e+06   -1.91795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12333e+02   -2.11030e+02   -2.04460e+01    4.88193e-06

           Step           Time
       10125000    20250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17401e+04    6.06946e+04    4.11449e+04    3.71088e+03   -9.70952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80468e+04    3.77481e+05    9.50874e+05   -5.81919e+04   -7.31072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13453e+04   -5.86358e+06    1.18439e+06   -4.67920e+06   -1.91782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.11329e+02    5.35627e+01    4.93539e-06

           Step           Time
       10130000    20260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12226e+04    5.99481e+04    4.15974e+04    3.79597e+03   -9.61511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82649e+04    3.78647e+05    9.44038e+05   -5.80681e+04   -7.30188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11055e+04   -5.86095e+06    1.18307e+06   -4.67787e+06   -1.91780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.10433e+02   -5.75142e+01    5.03975e-06

           Step           Time
       10135000    20270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18100e+04    5.93495e+04    4.08218e+04    3.60320e+03   -9.47035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83224e+04    3.77555e+05    9.44501e+05   -5.81397e+04   -7.30331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10335e+04   -5.86393e+06    1.18181e+06   -4.68212e+06   -1.91771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.10951e+02   -6.48987e+01    5.00909e-06

           Step           Time
       10140000    20280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18290e+04    6.07313e+04    4.10767e+04    3.66392e+03   -9.54710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81611e+04    3.77708e+05    9.44694e+05   -5.82563e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09997e+04   -5.86061e+06    1.18464e+06   -4.67597e+06   -1.91763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.11797e+02   -2.06724e+01    4.92091e-06

           Step           Time
       10145000    20290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15751e+04    6.05106e+04    4.12264e+04    3.51989e+03   -9.48814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84824e+04    3.77711e+05    9.47803e+05   -5.81463e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10323e+04   -5.85936e+06    1.18312e+06   -4.67624e+06   -1.91748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.10999e+02    2.46641e+01    4.95797e-06

           Step           Time
       10150000    20300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16863e+04    6.02984e+04    4.10484e+04    3.76631e+03   -9.58777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80697e+04    3.78456e+05    9.44516e+05   -5.80647e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09247e+04   -5.86256e+06    1.18376e+06   -4.67880e+06   -1.91745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.10408e+02   -9.92481e+01    4.87958e-06

           Step           Time
       10155000    20310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18730e+04    6.05527e+04    4.11484e+04    3.65817e+03   -9.76590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79683e+04    3.77194e+05    9.47294e+05   -5.81144e+04   -7.30302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11541e+04   -5.86006e+06    1.18257e+06   -4.67749e+06   -1.91732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.10767e+02   -4.74623e+01    4.96319e-06

           Step           Time
       10160000    20320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14555e+04    6.04765e+04    4.10776e+04    3.75380e+03   -9.51415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82981e+04    3.77679e+05    9.44803e+05   -5.81477e+04   -7.30100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08432e+04   -5.86027e+06    1.18466e+06   -4.67561e+06   -1.91717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.11009e+02   -3.34534e+00    5.01445e-06

           Step           Time
       10165000    20330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13701e+04    5.98189e+04    4.11322e+04    3.61763e+03   -9.63910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82626e+04    3.77790e+05    9.48210e+05   -5.81275e+04   -7.30881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12554e+04   -5.86512e+06    1.18028e+06   -4.68484e+06   -1.91714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12317e+02   -2.10863e+02   -2.06648e+01    5.01567e-06

           Step           Time
       10170000    20340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16170e+04    5.98026e+04    4.09835e+04    3.78732e+03   -9.41652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84334e+04    3.77639e+05    9.47272e+05   -5.81439e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10960e+04   -5.85977e+06    1.18460e+06   -4.67517e+06   -1.91705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.10981e+02    2.24943e+01    4.98602e-06

           Step           Time
       10175000    20350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22026e+04    6.01273e+04    4.07003e+04    3.71398e+03   -9.47537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82323e+04    3.77588e+05    9.53037e+05   -5.81836e+04   -7.31313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11676e+04   -5.86402e+06    1.18286e+06   -4.68115e+06   -1.91689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.11270e+02    5.05000e+01    4.90771e-06

           Step           Time
       10180000    20360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18055e+04    6.00419e+04    4.09992e+04    3.67141e+03   -9.45761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80509e+04    3.77624e+05    9.46580e+05   -5.81248e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11104e+04   -5.86098e+06    1.18305e+06   -4.67794e+06   -1.91691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.10843e+02   -1.42130e+01    4.97113e-06

           Step           Time
       10185000    20370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16498e+04    6.04842e+04    4.12222e+04    3.52168e+03   -9.59244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82257e+04    3.77504e+05    9.47736e+05   -5.82150e+04   -7.30661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09371e+04   -5.86314e+06    1.18335e+06   -4.67979e+06   -1.91680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.11497e+02    4.63229e+00    4.95371e-06

           Step           Time
       10190000    20380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15229e+04    5.90360e+04    4.14727e+04    3.83889e+03   -9.54926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81153e+04    3.79201e+05    9.49150e+05   -5.81003e+04   -7.30711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11631e+04   -5.86126e+06    1.18349e+06   -4.67777e+06   -1.91673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.10666e+02    4.18128e+00    4.86581e-06

           Step           Time
       10195000    20390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16601e+04    5.98194e+04    4.13138e+04    3.61096e+03   -9.38749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84376e+04    3.79066e+05    9.47424e+05   -5.82151e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11110e+04   -5.86049e+06    1.18371e+06   -4.67678e+06   -1.91666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.11498e+02    6.05951e+01    4.86913e-06

           Step           Time
       10200000    20400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15948e+04    5.97386e+04    4.12535e+04    3.64313e+03   -9.55216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82061e+04    3.77260e+05    9.50686e+05   -5.81743e+04   -7.31172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10578e+04   -5.86600e+06    1.18173e+06   -4.68427e+06   -1.91652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.11202e+02    2.27577e+01    5.01704e-06

           Step           Time
       10205000    20410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11229e+04    6.02039e+04    4.14072e+04    3.81412e+03   -9.34823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82622e+04    3.79128e+05    9.47878e+05   -5.81664e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10218e+04   -5.86008e+06    1.18390e+06   -4.67619e+06   -1.91645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.11144e+02    2.93870e+01    5.00871e-06

           Step           Time
       10210000    20420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16037e+04    5.90142e+04    4.11726e+04    3.57538e+03   -9.55996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85085e+04    3.78428e+05    9.48392e+05   -5.81766e+04   -7.30542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09271e+04   -5.86153e+06    1.18059e+06   -4.68094e+06   -1.91638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12400e+02   -2.11219e+02    1.40069e+01    4.87439e-06

           Step           Time
       10215000    20430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14174e+04    5.93213e+04    4.10246e+04    3.63434e+03   -9.43204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83578e+04    3.78917e+05    9.50899e+05   -5.82052e+04   -7.31095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07767e+04   -5.86424e+06    1.18217e+06   -4.68207e+06   -1.91625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11426e+02    4.68020e+01    4.90003e-06

           Step           Time
       10220000    20440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17794e+04    5.99805e+04    4.10167e+04    3.66176e+03   -9.58931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81938e+04    3.79244e+05    9.50521e+05   -5.81856e+04   -7.30975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09661e+04   -5.86217e+06    1.18058e+06   -4.68159e+06   -1.91614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.11284e+02    4.90063e+01    4.94722e-06

           Step           Time
       10225000    20450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12810e+04    5.95794e+04    4.13072e+04    3.63851e+03   -9.57475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85191e+04    3.78396e+05    9.46316e+05   -5.81658e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12302e+04   -5.86381e+06    1.18329e+06   -4.68053e+06   -1.91606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.11140e+02    2.98013e+01    4.92207e-06

           Step           Time
       10230000    20460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14797e+04    6.01155e+04    4.10183e+04    3.65354e+03   -9.41019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82341e+04    3.78473e+05    9.47597e+05   -5.81029e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11565e+04   -5.86083e+06    1.18246e+06   -4.67837e+06   -1.91602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.10685e+02    1.76241e+01    5.01021e-06

           Step           Time
       10235000    20470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21036e+04    6.04655e+04    4.10720e+04    3.77261e+03   -9.58754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82964e+04    3.78306e+05    9.44914e+05   -5.80980e+04   -7.29897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08293e+04   -5.85690e+06    1.18506e+06   -4.67184e+06   -1.91584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.10649e+02   -3.68872e+01    4.91125e-06

           Step           Time
       10240000    20480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16919e+04    6.02377e+04    4.10629e+04    3.55750e+03   -9.68862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81563e+04    3.78247e+05    9.51204e+05   -5.81420e+04   -7.30711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09764e+04   -5.85980e+06    1.18170e+06   -4.67811e+06   -1.91583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.10968e+02    5.10228e+01    4.93117e-06

           Step           Time
       10245000    20490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17320e+04    6.02637e+04    4.12046e+04    3.70097e+03   -9.60952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82209e+04    3.77771e+05    9.48419e+05   -5.81120e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10841e+04   -5.85923e+06    1.18330e+06   -4.67593e+06   -1.91572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.10751e+02    4.18877e+00    4.93603e-06

           Step           Time
       10250000    20500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14332e+04    5.97712e+04    4.12036e+04    3.76261e+03   -9.44064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83225e+04    3.78359e+05    9.50824e+05   -5.81950e+04   -7.31126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10578e+04   -5.86416e+06    1.18335e+06   -4.68081e+06   -1.91564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11352e+02    5.09308e+01    4.89896e-06

           Step           Time
       10255000    20510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14557e+04    5.98934e+04    4.10060e+04    3.53850e+03   -9.68173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83137e+04    3.77844e+05    9.43008e+05   -5.80945e+04   -7.30118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13173e+04   -5.86258e+06    1.18263e+06   -4.67995e+06   -1.91558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.10624e+02   -4.70293e+01    4.91686e-06

           Step           Time
       10260000    20520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20051e+04    6.04794e+04    4.12138e+04    3.53745e+03   -9.63590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81146e+04    3.77623e+05    9.47326e+05   -5.81872e+04   -7.30040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10946e+04   -5.85683e+06    1.18020e+06   -4.67664e+06   -1.91542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.11295e+02   -4.36857e+00    4.90718e-06

           Step           Time
       10265000    20530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16638e+04    6.01117e+04    4.09406e+04    3.64510e+03   -9.63604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83133e+04    3.78196e+05    9.39762e+05   -5.80648e+04   -7.29251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10091e+04   -5.85657e+06    1.18618e+06   -4.67039e+06   -1.91546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13879e+02   -2.10408e+02   -1.07415e+02    4.96288e-06

           Step           Time
       10270000    20540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16328e+04    6.00588e+04    4.07123e+04    3.68515e+03   -9.59726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83642e+04    3.77480e+05    9.47662e+05   -5.81767e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12622e+04   -5.86198e+06    1.18281e+06   -4.67917e+06   -1.91528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.11219e+02    2.16369e+01    4.89837e-06

Writing checkpoint, step 10274700 at Mon Sep 18 22:33:49 2023


           Step           Time
       10275000    20550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17936e+04    6.04024e+04    4.11528e+04    3.69476e+03   -9.71536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79605e+04    3.77784e+05    9.44259e+05   -5.81608e+04   -7.30355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12640e+04   -5.86311e+06    1.18391e+06   -4.67920e+06   -1.91524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13278e+02   -2.11104e+02   -6.67570e+01    4.93349e-06

           Step           Time
       10280000    20560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20519e+04    6.07440e+04    4.12911e+04    3.70050e+03   -9.67168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80200e+04    3.77690e+05    9.47003e+05   -5.81654e+04   -7.30026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14246e+04   -5.85618e+06    1.18454e+06   -4.67164e+06   -1.91518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13443e+02   -2.11138e+02   -1.31594e+01    5.01009e-06

           Step           Time
       10285000    20570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22660e+04    5.94228e+04    4.10796e+04    3.73763e+03   -9.46907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82864e+04    3.77900e+05    9.47208e+05   -5.80687e+04   -7.30300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10317e+04   -5.85961e+06    1.18189e+06   -4.67771e+06   -1.91512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.10437e+02   -3.90443e+01    4.98526e-06

           Step           Time
       10290000    20580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18404e+04    6.00802e+04    4.10486e+04    3.73636e+03   -9.65484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81758e+04    3.77940e+05    9.47054e+05   -5.81942e+04   -7.30624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10671e+04   -5.86315e+06    1.18342e+06   -4.67973e+06   -1.91509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.11346e+02   -4.54116e+00    4.95835e-06

           Step           Time
       10295000    20590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16235e+04    6.02332e+04    4.08487e+04    3.69128e+03   -9.57079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81049e+04    3.76682e+05    9.46351e+05   -5.81620e+04   -7.30258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09330e+04   -5.86184e+06    1.18037e+06   -4.68147e+06   -1.91497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12341e+02   -2.11113e+02    7.30198e+00    4.92377e-06

           Step           Time
       10300000    20600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17053e+04    6.06637e+04    4.11517e+04    3.64404e+03   -9.63621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82014e+04    3.77649e+05    9.49062e+05   -5.81100e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12104e+04   -5.85933e+06    1.18319e+06   -4.67614e+06   -1.91484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.10736e+02    1.38131e+01    4.89313e-06

           Step           Time
       10305000    20610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18126e+04    5.98698e+04    4.13011e+04    3.54456e+03   -9.61528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81845e+04    3.78226e+05    9.50100e+05   -5.81495e+04   -7.30857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09501e+04   -5.86235e+06    1.17859e+06   -4.68376e+06   -1.91479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11869e+02   -2.11022e+02    2.95680e+01    4.91507e-06

           Step           Time
       10310000    20620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11580e+04    6.06328e+04    4.10066e+04    3.73586e+03   -9.68333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82372e+04    3.78051e+05    9.46684e+05   -5.81370e+04   -7.29900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06476e+04   -5.85666e+06    1.18070e+06   -4.67596e+06   -1.91465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12428e+02   -2.10931e+02    1.32668e+01    5.04247e-06

           Step           Time
       10315000    20630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13848e+04    6.09367e+04    4.10019e+04    3.65441e+03   -9.60183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81905e+04    3.77487e+05    9.46854e+05   -5.81791e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06114e+04   -5.86400e+06    1.18435e+06   -4.67965e+06   -1.91459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.11237e+02    1.70563e+01    4.96446e-06

           Step           Time
       10320000    20640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17171e+04    6.06002e+04    4.10055e+04    3.75352e+03   -9.48173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81861e+04    3.77550e+05    9.44745e+05   -5.81264e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07867e+04   -5.86056e+06    1.18648e+06   -4.67408e+06   -1.91448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13958e+02   -2.10855e+02   -2.94257e+01    4.91787e-06

           Step           Time
       10325000    20650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15474e+04    6.02767e+04    4.10231e+04    3.69499e+03   -9.52630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80270e+04    3.77301e+05    9.45652e+05   -5.82179e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12077e+04   -5.86057e+06    1.18272e+06   -4.67785e+06   -1.91446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.11518e+02    2.57803e+01    5.01850e-06

           Step           Time
       10330000    20660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17687e+04    6.00836e+04    4.09386e+04    3.82226e+03   -9.48472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83188e+04    3.77445e+05    9.47373e+05   -5.81347e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09274e+04   -5.86488e+06    1.18641e+06   -4.67846e+06   -1.91434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13940e+02   -2.10915e+02   -1.33360e+01    5.15617e-06

           Step           Time
       10335000    20670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15298e+04    6.01835e+04    4.11249e+04    3.59132e+03   -9.68358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83638e+04    3.77201e+05    9.44137e+05   -5.80621e+04   -7.30029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13569e+04   -5.86055e+06    1.17937e+06   -4.68117e+06   -1.91417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12077e+02   -2.10389e+02   -4.25697e+01    4.95983e-06

           Step           Time
       10340000    20680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18199e+04    5.98835e+04    4.12955e+04    3.74191e+03   -9.58523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82442e+04    3.77848e+05    9.43072e+05   -5.81150e+04   -7.29878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10129e+04   -5.85956e+06    1.18363e+06   -4.67594e+06   -1.91416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.10772e+02   -5.06587e+01    5.02614e-06

           Step           Time
       10345000    20690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16553e+04    6.09039e+04    4.12138e+04    3.64546e+03   -9.56172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83745e+04    3.77533e+05    9.44857e+05   -5.81821e+04   -7.29730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14518e+04   -5.85541e+06    1.18535e+06   -4.67006e+06   -1.91398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.11259e+02    4.59704e+00    5.01685e-06

           Step           Time
       10350000    20700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14950e+04    6.11422e+04    4.12338e+04    3.60176e+03   -9.60085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82057e+04    3.77092e+05    9.45971e+05   -5.81071e+04   -7.30066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11456e+04   -5.85848e+06    1.18444e+06   -4.67403e+06   -1.91396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13418e+02   -2.10715e+02   -3.21284e+01    4.91991e-06

           Step           Time
       10355000    20710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14289e+04    6.05525e+04    4.09961e+04    3.75600e+03   -9.74491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80827e+04    3.77853e+05    9.47501e+05   -5.81810e+04   -7.30687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09228e+04   -5.86370e+06    1.18045e+06   -4.68326e+06   -1.91386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12361e+02   -2.11250e+02   -2.85315e+01    4.92342e-06

           Step           Time
       10360000    20720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16792e+04    6.09094e+04    4.12548e+04    3.67622e+03   -9.75749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81255e+04    3.77372e+05    9.44389e+05   -5.80901e+04   -7.29504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13152e+04   -5.85417e+06    1.18483e+06   -4.66934e+06   -1.91375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.10592e+02   -4.52538e+01    4.99634e-06

           Step           Time
       10365000    20730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19121e+04    6.11464e+04    4.11572e+04    3.74989e+03   -9.58313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80435e+04    3.76543e+05    9.48679e+05   -5.81269e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11710e+04   -5.85895e+06    1.18485e+06   -4.67410e+06   -1.91358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.10858e+02    8.10553e+00    4.99722e-06

           Step           Time
       10370000    20740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13770e+04    6.00217e+04    4.12548e+04    3.82179e+03   -9.68101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82989e+04    3.77229e+05    9.48178e+05   -5.80879e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08783e+04   -5.86056e+06    1.18271e+06   -4.67785e+06   -1.91360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.10576e+02    8.92976e+00    4.96111e-06

           Step           Time
       10375000    20750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14607e+04    5.97681e+04    4.16215e+04    3.73332e+03   -9.57121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81355e+04    3.78267e+05    9.45952e+05   -5.81687e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09604e+04   -5.86172e+06    1.18404e+06   -4.67768e+06   -1.91357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11161e+02   -1.01702e+01    4.95967e-06

           Step           Time
       10380000    20760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15789e+04    6.05324e+04    4.12103e+04    3.59554e+03   -9.57053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80758e+04    3.76282e+05    9.44442e+05   -5.81091e+04   -7.29652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14102e+04   -5.85708e+06    1.18283e+06   -4.67425e+06   -1.91349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.10730e+02   -1.17106e+01    5.03126e-06

           Step           Time
       10385000    20770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17161e+04    6.00413e+04    4.07696e+04    3.70756e+03   -9.39620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81575e+04    3.77445e+05    9.42539e+05   -5.81168e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09568e+04   -5.86216e+06    1.18261e+06   -4.67955e+06   -1.91337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.10785e+02   -8.59594e+01    4.92638e-06

           Step           Time
       10390000    20780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17961e+04    6.04329e+04    4.11102e+04    3.58765e+03   -9.67636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82509e+04    3.77387e+05    9.48375e+05   -5.81833e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09738e+04   -5.86079e+06    1.18388e+06   -4.67691e+06   -1.91324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.11267e+02    2.16604e+01    4.99656e-06

           Step           Time
       10395000    20790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16266e+04    6.02565e+04    4.11899e+04    3.56961e+03   -9.45395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82564e+04    3.77758e+05    9.49524e+05   -5.81539e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09860e+04   -5.86031e+06    1.18397e+06   -4.67634e+06   -1.91323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.11054e+02    3.20792e+01    4.96374e-06

           Step           Time
       10400000    20800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20296e+04    5.93909e+04    4.09931e+04    3.61335e+03   -9.39648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80484e+04    3.77538e+05    9.49744e+05   -5.81162e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09407e+04   -5.86010e+06    1.18110e+06   -4.67900e+06   -1.91311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12533e+02   -2.10781e+02   -8.01604e+00    5.00173e-06

           Step           Time
       10405000    20810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16512e+04    6.05953e+04    4.09609e+04    3.85623e+03   -9.55175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83189e+04    3.77112e+05    9.44814e+05   -5.81348e+04   -7.29776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10292e+04   -5.85711e+06    1.18432e+06   -4.67279e+06   -1.91302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.10915e+02   -3.67851e+01    4.97362e-06

           Step           Time
       10410000    20820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12012e+04    6.07245e+04    4.13154e+04    3.53350e+03   -9.65527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83855e+04    3.77395e+05    9.48936e+05   -5.82024e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09541e+04   -5.86173e+06    1.18615e+06   -4.67559e+06   -1.91290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.11406e+02    5.70557e+01    4.95439e-06

           Step           Time
       10415000    20830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11998e+04    6.03398e+04    4.09055e+04    3.67279e+03   -9.51759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82668e+04    3.77411e+05    9.47331e+05   -5.81816e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07669e+04   -5.86109e+06    1.17747e+06   -4.68362e+06   -1.91284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11573e+02   -2.11255e+02    3.44445e+01    4.93052e-06

           Step           Time
       10420000    20840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21109e+04    6.05426e+04    4.09997e+04    3.54415e+03   -9.42225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84134e+04    3.76691e+05    9.48116e+05   -5.81612e+04   -7.30162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09855e+04   -5.85780e+06    1.18721e+06   -4.67059e+06   -1.91278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14151e+02   -2.11107e+02    3.04527e+01    4.97084e-06

           Step           Time
       10425000    20850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12364e+04    5.98573e+04    4.08575e+04    3.64258e+03   -9.54491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83137e+04    3.77244e+05    9.47221e+05   -5.81814e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09763e+04   -5.86275e+06    1.18000e+06   -4.68276e+06   -1.91271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12242e+02   -2.11254e+02    1.96738e+00    5.11379e-06

           Step           Time
       10430000    20860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13236e+04    6.04792e+04    4.10008e+04    3.81598e+03   -9.46883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82325e+04    3.77778e+05    9.42803e+05   -5.81479e+04   -7.29798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09364e+04   -5.85923e+06    1.18322e+06   -4.67601e+06   -1.91261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.11010e+02   -3.04400e+01    4.94930e-06

           Step           Time
       10435000    20870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15243e+04    5.95359e+04    4.06747e+04    3.58524e+03   -9.57581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82565e+04    3.77459e+05    9.47103e+05   -5.81911e+04   -7.30325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10333e+04   -5.86184e+06    1.18500e+06   -4.67684e+06   -1.91254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13567e+02   -2.11324e+02    1.90059e+01    5.01726e-06

Writing checkpoint, step 10436900 at Mon Sep 18 22:48:49 2023


           Step           Time
       10440000    20880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17711e+04    6.07560e+04    4.11219e+04    3.57160e+03   -9.55977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79704e+04    3.76894e+05    9.46860e+05   -5.81704e+04   -7.30259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07781e+04   -5.86060e+06    1.18349e+06   -4.67711e+06   -1.91246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.11174e+02   -1.74325e+01    4.97791e-06

           Step           Time
       10445000    20890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18541e+04    5.98160e+04    4.09525e+04    3.74330e+03   -9.62990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82791e+04    3.77589e+05    9.48804e+05   -5.81991e+04   -7.30700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13949e+04   -5.86240e+06    1.18055e+06   -4.68184e+06   -1.91228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12389e+02   -2.11382e+02    1.58810e+01    4.97413e-06

           Step           Time
       10450000    20900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16482e+04    6.07804e+04    4.10972e+04    3.61233e+03   -9.65774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82777e+04    3.76597e+05    9.42462e+05   -5.80518e+04   -7.29310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08634e+04   -5.85547e+06    1.18322e+06   -4.67225e+06   -1.91224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.10314e+02   -5.61920e+01    5.07898e-06

           Step           Time
       10455000    20910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15249e+04    5.98765e+04    4.12107e+04    3.65764e+03   -9.60864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82711e+04    3.76981e+05    9.47106e+05   -5.80273e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13656e+04   -5.86228e+06    1.18220e+06   -4.68008e+06   -1.91227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.10137e+02   -4.59138e+01    4.97072e-06

           Step           Time
       10460000    20920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16428e+04    6.02260e+04    4.08536e+04    3.73975e+03   -9.63576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80746e+04    3.77097e+05    9.53816e+05   -5.81660e+04   -7.31267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08614e+04   -5.86416e+06    1.18203e+06   -4.68212e+06   -1.91212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.11142e+02    5.35329e+01    4.93465e-06

           Step           Time
       10465000    20930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18724e+04    5.95946e+04    4.09331e+04    3.60459e+03   -9.43622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78938e+04    3.76971e+05    9.50738e+05   -5.81683e+04   -7.30811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09771e+04   -5.86314e+06    1.18060e+06   -4.68254e+06   -1.91207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12400e+02   -2.11158e+02    2.95017e+01    4.96672e-06

           Step           Time
       10470000    20940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18115e+04    6.00036e+04    4.08664e+04    3.79011e+03   -9.46785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83321e+04    3.76875e+05    9.48785e+05   -5.82008e+04   -7.30801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07576e+04   -5.86446e+06    1.18104e+06   -4.68341e+06   -1.91186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12519e+02   -2.11394e+02   -2.19628e+01    4.91026e-06

           Step           Time
       10475000    20950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15732e+04    5.97196e+04    4.12516e+04    3.63874e+03   -9.45303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81934e+04    3.76979e+05    9.43546e+05   -5.81991e+04   -7.29751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11318e+04   -5.85913e+06    1.18316e+06   -4.67597e+06   -1.91188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.11382e+02   -5.44453e+01    5.00107e-06

           Step           Time
       10480000    20960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15788e+04    5.99316e+04    4.08149e+04    3.71526e+03   -9.70586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80464e+04    3.77376e+05    9.44562e+05   -5.81276e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11259e+04   -5.86226e+06    1.17923e+06   -4.68303e+06   -1.91178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12039e+02   -2.10863e+02   -1.87416e+01    4.95740e-06

           Step           Time
       10485000    20970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16635e+04    6.02035e+04    4.09849e+04    3.51779e+03   -9.72012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82967e+04    3.77653e+05    9.45491e+05   -5.81622e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07503e+04   -5.86450e+06    1.18142e+06   -4.68308e+06   -1.91166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.11114e+02   -3.30455e+01    4.93491e-06

           Step           Time
       10490000    20980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15050e+04    6.02030e+04    4.10374e+04    3.63113e+03   -9.62400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79208e+04    3.76651e+05    9.47278e+05   -5.81094e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08272e+04   -5.86010e+06    1.17841e+06   -4.68170e+06   -1.91163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11822e+02   -2.10731e+02   -4.73007e+01    5.02305e-06

           Step           Time
       10495000    20990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22494e+04    5.98078e+04    4.10782e+04    3.74255e+03   -9.47680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82273e+04    3.77122e+05    9.45861e+05   -5.80797e+04   -7.30339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09727e+04   -5.86188e+06    1.18217e+06   -4.67971e+06   -1.91149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.10516e+02   -6.39501e+01    4.98878e-06

           Step           Time
       10500000    21000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15721e+04    5.99268e+04    4.12036e+04    3.53706e+03   -9.79499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85163e+04    3.77557e+05    9.45474e+05   -5.81645e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11084e+04   -5.85901e+06    1.18180e+06   -4.67721e+06   -1.91135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.11131e+02    1.84136e+01    5.03637e-06

           Step           Time
       10505000    21010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18419e+04    6.01743e+04    4.12837e+04    3.85724e+03   -9.54868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80934e+04    3.77282e+05    9.47662e+05   -5.81714e+04   -7.29719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13744e+04   -5.85334e+06    1.18484e+06   -4.66851e+06   -1.91131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.11181e+02    1.81490e+01    4.94966e-06

           Step           Time
       10510000    21020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12903e+04    6.00330e+04    4.11113e+04    3.71603e+03   -9.74459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85204e+04    3.78127e+05    9.46862e+05   -5.80666e+04   -7.30137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07369e+04   -5.85878e+06    1.18587e+06   -4.67291e+06   -1.91126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13796e+02   -2.10421e+02   -8.03951e-01    4.99142e-06

           Step           Time
       10515000    21030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13724e+04    5.95842e+04    4.11269e+04    3.69351e+03   -9.50472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81741e+04    3.77453e+05    9.47066e+05   -5.81605e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14834e+04   -5.86103e+06    1.18211e+06   -4.67892e+06   -1.91113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.11102e+02   -6.18273e+00    4.91753e-06

           Step           Time
       10520000    21040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17104e+04    5.98498e+04    4.11112e+04    3.61608e+03   -9.63440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80040e+04    3.76526e+05    9.48730e+05   -5.82049e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09081e+04   -5.86569e+06    1.18292e+06   -4.68278e+06   -1.91105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.11424e+02   -1.33385e+01    5.00332e-06

           Step           Time
       10525000    21050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20007e+04    6.09030e+04    4.15049e+04    3.75276e+03   -9.67844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85272e+04    3.77467e+05    9.44255e+05   -5.81771e+04   -7.29783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08955e+04   -5.85637e+06    1.18544e+06   -4.67093e+06   -1.91090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13683e+02   -2.11222e+02   -3.52879e+00    4.92915e-06

           Step           Time
       10530000    21060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16648e+04    6.01462e+04    4.08898e+04    3.82754e+03   -9.87454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83256e+04    3.76716e+05    9.48982e+05   -5.82569e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11912e+04   -5.86485e+06    1.18153e+06   -4.68331e+06   -1.91083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.11802e+02    1.76341e+01    5.08277e-06

           Step           Time
       10535000    21070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17134e+04    6.12017e+04    4.10830e+04    3.56415e+03   -9.52854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81202e+04    3.76223e+05    9.44816e+05   -5.81779e+04   -7.29842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12391e+04   -5.85817e+06    1.18691e+06   -4.67125e+06   -1.91073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14072e+02   -2.11228e+02   -9.79273e+00    4.99197e-06

           Step           Time
       10540000    21080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15732e+04    6.07370e+04    4.13782e+04    3.76028e+03   -9.51448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81351e+04    3.76399e+05    9.45586e+05   -5.81734e+04   -7.29736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10540e+04   -5.85643e+06    1.18563e+06   -4.67080e+06   -1.91071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13732e+02   -2.11196e+02   -3.74741e+00    5.01528e-06

           Step           Time
       10545000    21090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16398e+04    5.94447e+04    4.09738e+04    3.68091e+03   -9.67192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83033e+04    3.77715e+05    9.49162e+05   -5.81627e+04   -7.30705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09396e+04   -5.86303e+06    1.17917e+06   -4.68386e+06   -1.91061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12023e+02   -2.11118e+02    2.34205e+00    4.97384e-06

           Step           Time
       10550000    21100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20016e+04    6.06406e+04    4.10086e+04    3.74349e+03   -9.44817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82039e+04    3.77473e+05    9.43372e+05   -5.81182e+04   -7.29811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09357e+04   -5.85829e+06    1.18513e+06   -4.67316e+06   -1.91039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.10795e+02   -8.40401e+01    4.99271e-06

           Step           Time
       10555000    21110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20956e+04    6.02803e+04    4.10407e+04    3.73186e+03   -9.45189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80662e+04    3.76071e+05    9.45185e+05   -5.81371e+04   -7.29976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12362e+04   -5.85964e+06    1.17968e+06   -4.67995e+06   -1.91031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12159e+02   -2.10932e+02   -5.00410e+01    4.97096e-06

           Step           Time
       10560000    21120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15521e+04    6.01544e+04    4.08650e+04    3.70308e+03   -9.56594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84295e+04    3.77575e+05    9.44784e+05   -5.81323e+04   -7.30307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10227e+04   -5.86268e+06    1.18305e+06   -4.67963e+06   -1.91024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.10897e+02   -2.62396e+01    5.04782e-06

           Step           Time
       10565000    21130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15756e+04    6.07850e+04    4.10798e+04    3.59951e+03   -9.53535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83688e+04    3.76020e+05    9.50241e+05   -5.81750e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08362e+04   -5.86156e+06    1.18447e+06   -4.67709e+06   -1.91010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.11207e+02    4.09295e+01    5.06120e-06

           Step           Time
       10570000    21140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17281e+04    6.05681e+04    4.10448e+04    3.69447e+03   -9.55993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80935e+04    3.76699e+05    9.48443e+05   -5.81241e+04   -7.30247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09957e+04   -5.85888e+06    1.18051e+06   -4.67837e+06   -1.91007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.10838e+02    2.97512e+01    4.92508e-06

           Step           Time
       10575000    21150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13095e+04    6.03840e+04    4.13799e+04    3.71684e+03   -9.61150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82266e+04    3.77267e+05    9.47972e+05   -5.81372e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09110e+04   -5.86130e+06    1.18102e+06   -4.68028e+06   -1.90999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.10933e+02   -1.42111e+01    4.91743e-06

           Step           Time
       10580000    21160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20571e+04    6.04367e+04    4.10376e+04    3.83976e+03   -9.57377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82228e+04    3.76790e+05    9.43128e+05   -5.81244e+04   -7.29407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09516e+04   -5.85530e+06    1.18458e+06   -4.67073e+06   -1.90990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.10840e+02   -4.80495e+01    4.97660e-06

           Step           Time
       10585000    21170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13563e+04    6.00061e+04    4.11905e+04    3.61203e+03   -9.73815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81224e+04    3.77512e+05    9.48387e+05   -5.81989e+04   -7.30743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12351e+04   -5.86394e+06    1.17824e+06   -4.68571e+06   -1.90976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11776e+02   -2.11380e+02    2.00735e+01    5.01928e-06

           Step           Time
       10590000    21180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22476e+04    6.04269e+04    4.12024e+04    3.56269e+03   -9.66694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80513e+04    3.77135e+05    9.46641e+05   -5.81339e+04   -7.29983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09611e+04   -5.85740e+06    1.18227e+06   -4.67513e+06   -1.90975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.10909e+02   -4.14739e+01    4.98091e-06

           Step           Time
       10595000    21190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17866e+04    6.00417e+04    4.08753e+04    3.52334e+03   -9.64568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80933e+04    3.77258e+05    9.44456e+05   -5.80528e+04   -7.29753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09574e+04   -5.85823e+06    1.17975e+06   -4.67848e+06   -1.90962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12177e+02   -2.10322e+02   -5.95108e+01    5.01936e-06

Writing checkpoint, step 10599000 at Mon Sep 18 23:03:49 2023


           Step           Time
       10600000    21200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16047e+04    5.99989e+04    4.10355e+04    3.77714e+03   -9.40400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80029e+04    3.77071e+05    9.42880e+05   -5.80874e+04   -7.29842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12115e+04   -5.86033e+06    1.18279e+06   -4.67754e+06   -1.90960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.10572e+02   -8.18717e+01    5.02354e-06

           Step           Time
       10605000    21210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15315e+04    6.01749e+04    4.11486e+04    3.81795e+03   -9.44872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83429e+04    3.77591e+05    9.51707e+05   -5.81522e+04   -7.30597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10581e+04   -5.85820e+06    1.18419e+06   -4.67401e+06   -1.90949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.11042e+02    7.39102e+01    5.00655e-06

           Step           Time
       10610000    21220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17374e+04    6.01873e+04    4.11561e+04    3.66749e+03   -9.67886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81209e+04    3.77429e+05    9.50404e+05   -5.81414e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08061e+04   -5.86299e+06    1.18397e+06   -4.67903e+06   -1.90938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.10964e+02    4.02786e+01    5.06018e-06

           Step           Time
       10615000    21230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13880e+04    5.93407e+04    4.11676e+04    3.75261e+03   -9.42284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83813e+04    3.77915e+05    9.49008e+05   -5.81239e+04   -7.30355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09330e+04   -5.85921e+06    1.18382e+06   -4.67539e+06   -1.90934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13255e+02   -2.10837e+02    1.60261e+01    5.03438e-06

           Step           Time
       10620000    21240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20139e+04    6.05126e+04    4.14365e+04    3.80578e+03   -9.74305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81466e+04    3.76964e+05    9.46852e+05   -5.81340e+04   -7.30146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08511e+04   -5.85876e+06    1.18564e+06   -4.67312e+06   -1.90919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13734e+02   -2.10910e+02   -1.49709e+01    4.97977e-06

           Step           Time
       10625000    21250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19558e+04    6.03206e+04    4.09834e+04    3.52798e+03   -9.49262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80578e+04    3.77156e+05    9.49396e+05   -5.81976e+04   -7.30762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10749e+04   -5.86283e+06    1.18462e+06   -4.67821e+06   -1.90914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.11371e+02   -2.00597e+01    5.06192e-06

           Step           Time
       10630000    21260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18500e+04    6.03928e+04    4.11790e+04    3.60207e+03   -9.30731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82584e+04    3.76402e+05    9.46415e+05   -5.81205e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10590e+04   -5.85773e+06    1.18540e+06   -4.67233e+06   -1.90903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.10812e+02    9.53749e+00    4.98800e-06

           Step           Time
       10635000    21270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17170e+04    6.02404e+04    4.10371e+04    3.69609e+03   -9.53660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83742e+04    3.76193e+05    9.50101e+05   -5.81178e+04   -7.30715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09527e+04   -5.86250e+06    1.18197e+06   -4.68053e+06   -1.90886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.10792e+02    3.30811e+01    4.88017e-06

           Step           Time
       10640000    21280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14702e+04    6.12992e+04    4.07536e+04    3.76177e+03   -9.53082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81857e+04    3.76973e+05    9.43528e+05   -5.81021e+04   -7.29812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13884e+04   -5.85840e+06    1.18553e+06   -4.67287e+06   -1.90878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13707e+02   -2.10679e+02   -7.92409e+00    4.98482e-06

           Step           Time
       10645000    21290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15635e+04    6.06962e+04    4.10354e+04    3.76262e+03   -9.64401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85137e+04    3.77960e+05    9.51851e+05   -5.82030e+04   -7.31013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08381e+04   -5.86176e+06    1.18424e+06   -4.67752e+06   -1.90864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13366e+02   -2.11410e+02    4.04096e+01    4.93220e-06

           Step           Time
       10650000    21300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15246e+04    6.05651e+04    4.07589e+04    3.54399e+03   -9.56573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79846e+04    3.77228e+05    9.44776e+05   -5.81377e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11407e+04   -5.86548e+06    1.18066e+06   -4.68482e+06   -1.90859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12417e+02   -2.10937e+02   -7.66966e+01    5.01522e-06

           Step           Time
       10655000    21310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16957e+04    6.00034e+04    4.09651e+04    3.67615e+03   -9.53696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83256e+04    3.77587e+05    9.46214e+05   -5.81898e+04   -7.30018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08516e+04   -5.85859e+06    1.18320e+06   -4.67540e+06   -1.90852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.11315e+02    2.97671e+01    4.90377e-06

           Step           Time
       10660000    21320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12190e+04    6.02046e+04    4.12400e+04    3.76673e+03   -9.69592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82963e+04    3.78024e+05    9.47503e+05   -5.81783e+04   -7.30538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10287e+04   -5.86197e+06    1.18208e+06   -4.67989e+06   -1.90847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12794e+02   -2.11231e+02    1.09497e+01    5.02124e-06

           Step           Time
       10665000    21330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19963e+04    6.00722e+04    4.09853e+04    3.64070e+03   -9.69782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82672e+04    3.77325e+05    9.42157e+05   -5.81359e+04   -7.29858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11784e+04   -5.86079e+06    1.18201e+06   -4.67878e+06   -1.90834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.10924e+02   -7.94253e+01    4.92122e-06

           Step           Time
       10670000    21340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16143e+04    6.06928e+04    4.12403e+04    3.58304e+03   -9.69439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83452e+04    3.77917e+05    9.46336e+05   -5.80909e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12926e+04   -5.85894e+06    1.18547e+06   -4.67347e+06   -1.90821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.10597e+02    4.92032e+00    5.00104e-06

           Step           Time
       10675000    21350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15999e+04    6.01231e+04    4.09176e+04    3.75192e+03   -9.52759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83230e+04    3.77606e+05    9.46543e+05   -5.80872e+04   -7.30194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06538e+04   -5.86004e+06    1.18513e+06   -4.67491e+06   -1.90823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.10570e+02    1.24527e+01    4.96914e-06

           Step           Time
       10680000    21360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16444e+04    6.05599e+04    4.12278e+04    3.82729e+03   -9.70108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83681e+04    3.77120e+05    9.46159e+05   -5.81282e+04   -7.29883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09855e+04   -5.85676e+06    1.18468e+06   -4.67208e+06   -1.90811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.10868e+02   -1.43872e+01    5.05943e-06

           Step           Time
       10685000    21370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18407e+04    5.91905e+04    4.10809e+04    3.71548e+03   -9.58283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82868e+04    3.77341e+05    9.50790e+05   -5.81742e+04   -7.30835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10204e+04   -5.86284e+06    1.18454e+06   -4.67830e+06   -1.90809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13443e+02   -2.11202e+02    5.52316e+01    5.03005e-06

           Step           Time
       10690000    21380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18280e+04    6.02446e+04    4.10985e+04    3.62927e+03   -9.50375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82220e+04    3.78054e+05    9.48197e+05   -5.81778e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08568e+04   -5.85883e+06    1.17970e+06   -4.67914e+06   -1.90795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12163e+02   -2.11227e+02    1.04485e+01    5.01264e-06

           Step           Time
       10695000    21390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16614e+04    6.04359e+04    4.08269e+04    3.53859e+03   -9.62717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82026e+04    3.77716e+05    9.44599e+05   -5.81223e+04   -7.29949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09035e+04   -5.85935e+06    1.18743e+06   -4.67193e+06   -1.90795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14208e+02   -2.10825e+02   -5.26495e+01    4.94635e-06

           Step           Time
       10700000    21400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17151e+04    6.02166e+04    4.11092e+04    3.63340e+03   -9.71465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80423e+04    3.76761e+05    9.45664e+05   -5.81481e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10911e+04   -5.86121e+06    1.18220e+06   -4.67902e+06   -1.90779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.11012e+02   -3.28249e+01    4.98909e-06

           Step           Time
       10705000    21410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14394e+04    6.06856e+04    4.10321e+04    3.63723e+03   -9.50073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81640e+04    3.76931e+05    9.50880e+05   -5.81933e+04   -7.30612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13384e+04   -5.85971e+06    1.18145e+06   -4.67826e+06   -1.90766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.11340e+02    6.58303e+01    4.86074e-06

           Step           Time
       10710000    21420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17172e+04    6.01712e+04    4.15126e+04    3.62702e+03   -9.66744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82088e+04    3.76748e+05    9.45578e+05   -5.81241e+04   -7.29882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10494e+04   -5.85799e+06    1.18424e+06   -4.67376e+06   -1.90758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.10838e+02   -2.44740e+01    4.90369e-06

           Step           Time
       10715000    21430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16027e+04    6.03962e+04    4.09005e+04    3.56798e+03   -9.26861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82287e+04    3.77380e+05    9.47784e+05   -5.80792e+04   -7.30616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08734e+04   -5.86277e+06    1.18107e+06   -4.68171e+06   -1.90746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.10513e+02   -5.69223e+00    4.95674e-06

           Step           Time
       10720000    21440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18210e+04    6.06604e+04    4.12358e+04    3.77944e+03   -9.53549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81814e+04    3.77837e+05    9.46222e+05   -5.81704e+04   -7.30149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10982e+04   -5.85836e+06    1.18306e+06   -4.67530e+06   -1.90741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.11174e+02   -4.24305e+00    4.95898e-06

           Step           Time
       10725000    21450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17323e+04    6.01711e+04    4.05903e+04    3.58604e+03   -9.35090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82822e+04    3.78542e+05    9.46043e+05   -5.81291e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11382e+04   -5.85865e+06    1.18460e+06   -4.67406e+06   -1.90735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13459e+02   -2.10875e+02   -3.46700e+01    5.05721e-06

           Step           Time
       10730000    21460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18487e+04    6.00930e+04    4.08687e+04    3.65024e+03   -9.52074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79735e+04    3.77408e+05    9.45226e+05   -5.80868e+04   -7.30820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11799e+04   -5.86756e+06    1.18255e+06   -4.68501e+06   -1.90725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.10568e+02   -1.35549e+02    4.89610e-06

           Step           Time
       10735000    21470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14973e+04    6.07626e+04    4.12369e+04    3.62622e+03   -9.51919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83727e+04    3.78034e+05    9.48621e+05   -5.82175e+04   -7.30223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08439e+04   -5.85697e+06    1.18538e+06   -4.67160e+06   -1.90720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13666e+02   -2.11515e+02    6.16179e+01    5.04179e-06

           Step           Time
       10740000    21480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16375e+04    5.95229e+04    4.11068e+04    3.82057e+03   -9.65838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81310e+04    3.76863e+05    9.46226e+05   -5.81335e+04   -7.30134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09564e+04   -5.86086e+06    1.18080e+06   -4.68006e+06   -1.90712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12455e+02   -2.10906e+02   -5.73104e+01    5.07325e-06

           Step           Time
       10745000    21490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16016e+04    6.06749e+04    4.10873e+04    3.55459e+03   -9.51470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82625e+04    3.77199e+05    9.50146e+05   -5.82198e+04   -7.30752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10586e+04   -5.86168e+06    1.18406e+06   -4.67762e+06   -1.90696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.11532e+02    1.71220e+01    5.10096e-06

           Step           Time
       10750000    21500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17960e+04    6.10806e+04    4.11646e+04    3.86685e+03   -9.62000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82023e+04    3.77066e+05    9.46452e+05   -5.81183e+04   -7.29784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16211e+04   -5.85433e+06    1.18475e+06   -4.66957e+06   -1.90691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.10796e+02    1.03229e+00    4.97339e-06

           Step           Time
       10755000    21510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14476e+04    5.96747e+04    4.09209e+04    3.65851e+03   -9.62158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82820e+04    3.78148e+05    9.47225e+05   -5.82011e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13586e+04   -5.86225e+06    1.17937e+06   -4.68288e+06   -1.90679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12076e+02   -2.11396e+02    3.51545e+01    4.94498e-06

           Step           Time
       10760000    21520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12124e+04    6.01954e+04    4.06625e+04    3.64466e+03   -9.62718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82724e+04    3.78049e+05    9.44659e+05   -5.81366e+04   -7.30118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15578e+04   -5.86069e+06    1.18217e+06   -4.67851e+06   -1.90669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.10929e+02   -4.10107e+01    4.94516e-06

Writing checkpoint, step 10761100 at Mon Sep 18 23:18:49 2023


           Step           Time
       10765000    21530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18759e+04    6.02979e+04    4.12994e+04    3.71632e+03   -9.58368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80126e+04    3.77197e+05    9.51030e+05   -5.81953e+04   -7.30866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11337e+04   -5.86188e+06    1.18254e+06   -4.67933e+06   -1.90653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.11354e+02    3.08612e+01    5.05883e-06

           Step           Time
       10770000    21540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17948e+04    5.99537e+04    4.08595e+04    3.78178e+03   -9.69107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82671e+04    3.77234e+05    9.50483e+05   -5.80757e+04   -7.30618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09141e+04   -5.86066e+06    1.18194e+06   -4.67873e+06   -1.90653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.10488e+02    2.89445e+01    4.98570e-06

           Step           Time
       10775000    21550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19165e+04    5.97380e+04    4.07171e+04    3.64549e+03   -9.33630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80246e+04    3.77760e+05    9.45075e+05   -5.81751e+04   -7.30470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11575e+04   -5.86418e+06    1.18272e+06   -4.68146e+06   -1.90641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.11208e+02   -5.20769e+01    4.95273e-06

           Step           Time
       10780000    21560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16868e+04    6.04089e+04    4.09183e+04    3.57647e+03   -9.51550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80922e+04    3.78191e+05    9.48824e+05   -5.81680e+04   -7.30581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08505e+04   -5.86094e+06    1.18227e+06   -4.67867e+06   -1.90635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.11156e+02    2.45926e+01    5.00357e-06

           Step           Time
       10785000    21570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16181e+04    6.07590e+04    4.09715e+04    3.56660e+03   -9.66847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82385e+04    3.77032e+05    9.44401e+05   -5.80816e+04   -7.29956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13071e+04   -5.85941e+06    1.18428e+06   -4.67513e+06   -1.90621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13376e+02   -2.10530e+02   -5.49490e+01    4.87946e-06

           Step           Time
       10790000    21580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14590e+04    6.04243e+04    4.10635e+04    3.72207e+03   -9.58633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83934e+04    3.77581e+05    9.47239e+05   -5.81132e+04   -7.30509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09786e+04   -5.86193e+06    1.18247e+06   -4.67946e+06   -1.90619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.10759e+02    1.02617e+01    4.94734e-06

           Step           Time
       10795000    21590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16195e+04    6.07330e+04    4.10368e+04    3.73224e+03   -9.53527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83822e+04    3.76992e+05    9.47492e+05   -5.81031e+04   -7.30003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11436e+04   -5.85653e+06    1.18300e+06   -4.67354e+06   -1.90601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.10686e+02    1.35219e+01    4.96940e-06

           Step           Time
       10800000    21600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17218e+04    6.05659e+04    4.11057e+04    3.62482e+03   -9.65054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83036e+04    3.77596e+05    9.43378e+05   -5.81828e+04   -7.30225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10401e+04   -5.86274e+06    1.18389e+06   -4.67885e+06   -1.90600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.11263e+02   -6.15058e+01    5.05872e-06

           Step           Time
       10805000    21610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13090e+04    6.07747e+04    4.10139e+04    3.73646e+03   -9.64343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80811e+04    3.76859e+05    9.47685e+05   -5.80683e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12157e+04   -5.85726e+06    1.18391e+06   -4.67335e+06   -1.90593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13278e+02   -2.10434e+02   -2.77422e+01    4.93263e-06

           Step           Time
       10810000    21620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14821e+04    6.08200e+04    4.11553e+04    3.80826e+03   -9.53954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81384e+04    3.76714e+05    9.42793e+05   -5.81761e+04   -7.29897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11410e+04   -5.86064e+06    1.18152e+06   -4.67911e+06   -1.90576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.11215e+02   -2.24646e+01    4.93354e-06

           Step           Time
       10815000    21630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17935e+04    6.08586e+04    4.10246e+04    3.71560e+03   -9.48445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.75844e+05    9.45280e+05   -5.81551e+04   -7.30012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09889e+04   -5.85999e+06    1.18350e+06   -4.67649e+06   -1.90570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.11063e+02   -2.28973e+01    4.98348e-06

           Step           Time
       10820000    21640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16366e+04    5.99488e+04    4.07008e+04    3.67126e+03   -9.53777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82876e+04    3.77062e+05    9.49754e+05   -5.81358e+04   -7.31178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08581e+04   -5.86754e+06    1.18279e+06   -4.68475e+06   -1.90558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.10923e+02   -3.27602e+01    4.97206e-06

           Step           Time
       10825000    21650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15948e+04    6.05920e+04    4.11974e+04    3.62616e+03   -9.53311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.77664e+05    9.50026e+05   -5.80877e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12699e+04   -5.86062e+06    1.17906e+06   -4.68156e+06   -1.90542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11994e+02   -2.10575e+02    2.90073e+01    4.95188e-06

           Step           Time
       10830000    21660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17927e+04    5.97573e+04    4.09283e+04    3.71252e+03   -9.23997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81903e+04    3.77104e+05    9.47003e+05   -5.81070e+04   -7.30383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13611e+04   -5.86133e+06    1.18417e+06   -4.67716e+06   -1.90552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.10714e+02   -3.69961e+01    5.03075e-06

           Step           Time
       10835000    21670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16984e+04    6.03168e+04    4.06462e+04    3.66952e+03   -9.56513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81742e+04    3.77900e+05    9.44534e+05   -5.81240e+04   -7.29883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08864e+04   -5.85869e+06    1.18275e+06   -4.67594e+06   -1.90538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.10838e+02   -4.83947e+01    4.87628e-06

           Step           Time
       10840000    21680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13841e+04    6.06575e+04    4.10751e+04    3.65476e+03   -9.51039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81085e+04    3.77116e+05    9.48629e+05   -5.80463e+04   -7.30343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11907e+04   -5.85917e+06    1.17908e+06   -4.68009e+06   -1.90529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11999e+02   -2.10275e+02   -4.12012e+00    5.02880e-06

           Step           Time
       10845000    21690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16815e+04    6.01366e+04    4.11273e+04    3.54008e+03   -9.70607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80960e+04    3.77320e+05    9.49270e+05   -5.81421e+04   -7.30900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10165e+04   -5.86466e+06    1.18136e+06   -4.68330e+06   -1.90517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.10969e+02   -3.95599e+01    5.05021e-06

           Step           Time
       10850000    21700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21370e+04    6.02819e+04    4.08361e+04    3.61553e+03   -9.65775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80529e+04    3.77923e+05    9.46866e+05   -5.81508e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10390e+04   -5.86047e+06    1.18021e+06   -4.68026e+06   -1.90504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.11031e+02   -9.78342e+00    4.98888e-06

           Step           Time
       10855000    21710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16303e+04    6.04774e+04    4.10944e+04    3.69336e+03   -9.45586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84761e+04    3.77169e+05    9.44480e+05   -5.81154e+04   -7.29375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09044e+04   -5.85340e+06    1.18709e+06   -4.66631e+06   -1.90504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14119e+02   -2.10775e+02    9.04197e+00    5.02577e-06

           Step           Time
       10860000    21720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18345e+04    5.99634e+04    4.13366e+04    3.52666e+03   -9.57246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82205e+04    3.76975e+05    9.47899e+05   -5.81456e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11554e+04   -5.86135e+06    1.18208e+06   -4.67927e+06   -1.90492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12792e+02   -2.10994e+02   -4.94836e+00    4.98424e-06

           Step           Time
       10865000    21730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16071e+04    6.00708e+04    4.09052e+04    3.58955e+03   -9.47897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82413e+04    3.77120e+05    9.49136e+05   -5.82095e+04   -7.30656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09305e+04   -5.86265e+06    1.18152e+06   -4.68113e+06   -1.90484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.11457e+02    2.21957e+01    5.06976e-06

           Step           Time
       10870000    21740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15653e+04    6.02966e+04    4.08218e+04    3.70002e+03   -9.55413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80758e+04    3.77331e+05    9.48956e+05   -5.81855e+04   -7.30886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09320e+04   -5.86492e+06    1.18197e+06   -4.68295e+06   -1.90472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.11283e+02    1.32120e+00    5.00156e-06

           Step           Time
       10875000    21750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15507e+04    6.05781e+04    4.10460e+04    3.68836e+03   -9.54840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82869e+04    3.77384e+05    9.47546e+05   -5.81844e+04   -7.30040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13207e+04   -5.85673e+06    1.18293e+06   -4.67380e+06   -1.90470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11275e+02    4.64142e+01    4.95856e-06

           Step           Time
       10880000    21760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14589e+04    6.04826e+04    4.09614e+04    3.74240e+03   -9.51081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82614e+04    3.77784e+05    9.46967e+05   -5.82120e+04   -7.30122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08473e+04   -5.85844e+06    1.18420e+06   -4.67424e+06   -1.90450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.11476e+02    2.41738e+01    5.03757e-06

           Step           Time
       10885000    21770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15068e+04    6.08877e+04    4.09703e+04    3.70543e+03   -9.48239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82588e+04    3.76787e+05    9.46178e+05   -5.81837e+04   -7.30137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07205e+04   -5.86003e+06    1.18534e+06   -4.67469e+06   -1.90445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13656e+02   -2.11270e+02    1.36867e+01    5.00847e-06

           Step           Time
       10890000    21780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17461e+04    6.03251e+04    4.10638e+04    3.48450e+03   -9.51235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80223e+04    3.77610e+05    9.48542e+05   -5.80982e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10399e+04   -5.86161e+06    1.18322e+06   -4.67839e+06   -1.90439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.10650e+02   -1.67561e+01    5.01056e-06

           Step           Time
       10895000    21790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16649e+04    6.05527e+04    4.11668e+04    3.69444e+03   -9.59490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81574e+04    3.77359e+05    9.49436e+05   -5.80919e+04   -7.30166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12345e+04   -5.85608e+06    1.18329e+06   -4.67279e+06   -1.90436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.10605e+02    7.55594e+01    5.10745e-06

           Step           Time
       10900000    21800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16367e+04    5.98035e+04    4.10861e+04    3.63609e+03   -9.67710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79659e+04    3.76974e+05    9.46066e+05   -5.81214e+04   -7.30083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08004e+04   -5.86066e+06    1.18122e+06   -4.67944e+06   -1.90427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.10818e+02   -3.05537e+01    5.01882e-06

           Step           Time
       10905000    21810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20722e+04    5.99477e+04    4.06715e+04    3.65312e+03   -9.75223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82141e+04    3.77617e+05    9.46798e+05   -5.81585e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09462e+04   -5.86172e+06    1.18250e+06   -4.67922e+06   -1.90414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.11087e+02   -1.96502e+00    4.91305e-06

           Step           Time
       10910000    21820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18700e+04    6.00042e+04    4.10631e+04    3.72548e+03   -9.68159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82431e+04    3.77435e+05    9.43292e+05   -5.82080e+04   -7.30147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12290e+04   -5.86250e+06    1.17994e+06   -4.68257e+06   -1.90399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12226e+02   -2.11446e+02   -5.05008e+01    5.01299e-06

           Step           Time
       10915000    21830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18694e+04    6.08425e+04    4.11275e+04    3.76216e+03   -9.52084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82939e+04    3.75355e+05    9.48339e+05   -5.81168e+04   -7.30169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13602e+04   -5.85838e+06    1.18373e+06   -4.67464e+06   -1.90402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.10785e+02    1.50482e+01    4.96286e-06

           Step           Time
       10920000    21840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16634e+04    6.01177e+04    4.09277e+04    3.60485e+03   -9.58484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82901e+04    3.76932e+05    9.49301e+05   -5.81241e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10112e+04   -5.85883e+06    1.18161e+06   -4.67722e+06   -1.90396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.10838e+02    4.21123e+01    4.96946e-06

Writing checkpoint, step 10923300 at Mon Sep 18 23:33:49 2023


           Step           Time
       10925000    21850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12231e+04    5.99413e+04    4.12549e+04    3.73298e+03   -9.48553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83732e+04    3.76400e+05    9.50528e+05   -5.83227e+04   -7.31001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08150e+04   -5.86555e+06    1.18277e+06   -4.68278e+06   -1.90393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.12280e+02    7.41853e+01    4.86042e-06

           Step           Time
       10930000    21860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16378e+04    5.95086e+04    4.10696e+04    3.46561e+03   -9.59116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81928e+04    3.77515e+05    9.48809e+05   -5.81666e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10616e+04   -5.86248e+06    1.18124e+06   -4.68124e+06   -1.90376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.11146e+02   -3.18992e+01    4.98732e-06

           Step           Time
       10935000    21870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13224e+04    6.00827e+04    4.10852e+04    3.68688e+03   -9.38635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82813e+04    3.78302e+05    9.47375e+05   -5.81344e+04   -7.30227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11947e+04   -5.85846e+06    1.18336e+06   -4.67510e+06   -1.90366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.10913e+02    2.32803e+01    4.97258e-06

           Step           Time
       10940000    21880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15466e+04    5.99643e+04    4.12837e+04    3.62352e+03   -9.53862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83012e+04    3.77910e+05    9.47637e+05   -5.81799e+04   -7.30346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08761e+04   -5.86003e+06    1.18438e+06   -4.67566e+06   -1.90367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11243e+02    4.19222e+00    4.92871e-06

           Step           Time
       10945000    21890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21994e+04    6.04902e+04    4.09048e+04    3.58308e+03   -9.36495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83403e+04    3.76272e+05    9.48410e+05   -5.81509e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12128e+04   -5.85797e+06    1.18137e+06   -4.67660e+06   -1.90342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11032e+02   -9.35151e+00    4.95228e-06

           Step           Time
       10950000    21900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13734e+04    6.04361e+04    4.10986e+04    3.53594e+03   -9.62953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80239e+04    3.76658e+05    9.48773e+05   -5.82487e+04   -7.30875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08405e+04   -5.86589e+06    1.17964e+06   -4.68625e+06   -1.90335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12147e+02   -2.11742e+02    9.80872e+00    4.93924e-06

           Step           Time
       10955000    21910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16355e+04    5.99798e+04    4.09387e+04    3.65090e+03   -9.56600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81804e+04    3.76376e+05    9.48976e+05   -5.81314e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12202e+04   -5.86192e+06    1.18285e+06   -4.67907e+06   -1.90328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.10891e+02   -1.61009e+01    4.87389e-06

           Step           Time
       10960000    21920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12212e+04    5.96701e+04    4.11732e+04    3.63337e+03   -9.45193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84298e+04    3.77629e+05    9.47937e+05   -5.82253e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11276e+04   -5.86172e+06    1.18161e+06   -4.68011e+06   -1.90326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11572e+02    4.49445e+01    4.86912e-06

           Step           Time
       10965000    21930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15248e+04    6.07714e+04    4.10838e+04    3.62456e+03   -9.61160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82780e+04    3.77494e+05    9.54404e+05   -5.81947e+04   -7.30931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10118e+04   -5.85892e+06    1.18065e+06   -4.67827e+06   -1.90303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12414e+02   -2.11350e+02    1.01833e+02    4.90488e-06

           Step           Time
       10970000    21940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10724e+04    6.07553e+04    4.12691e+04    3.79142e+03   -9.69478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80666e+04    3.77592e+05    9.46687e+05   -5.81678e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08978e+04   -5.86386e+06    1.18504e+06   -4.67882e+06   -1.90303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13576e+02   -2.11155e+02    1.58338e+01    4.99314e-06

           Step           Time
       10975000    21950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11902e+04    6.01580e+04    4.12188e+04    3.89495e+03   -9.61454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83677e+04    3.77928e+05    9.47251e+05   -5.81665e+04   -7.30647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11231e+04   -5.86312e+06    1.18383e+06   -4.67930e+06   -1.90300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13255e+02   -2.11145e+02    4.80432e+01    4.89423e-06

           Step           Time
       10980000    21960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17853e+04    6.12924e+04    4.12857e+04    3.75985e+03   -9.48111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83022e+04    3.76962e+05    9.43357e+05   -5.81847e+04   -7.29957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10337e+04   -5.85946e+06    1.18234e+06   -4.67712e+06   -1.90284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.11277e+02   -6.95663e+01    4.96802e-06

           Step           Time
       10985000    21970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20038e+04    6.07269e+04    4.10956e+04    3.68488e+03   -9.79379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83054e+04    3.77685e+05    9.46085e+05   -5.81142e+04   -7.29864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11529e+04   -5.85581e+06    1.18533e+06   -4.67048e+06   -1.90277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.10766e+02    3.73735e+01    4.92518e-06

           Step           Time
       10990000    21980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21658e+04    6.02472e+04    4.13314e+04    3.66954e+03   -9.57075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81508e+04    3.76742e+05    9.45034e+05   -5.81395e+04   -7.29708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10817e+04   -5.85637e+06    1.18381e+06   -4.67256e+06   -1.90270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.10950e+02   -7.34694e+00    4.93238e-06

           Step           Time
       10995000    21990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18294e+04    5.96862e+04    4.13229e+04    3.55775e+03   -9.59180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80183e+04    3.77700e+05    9.46344e+05   -5.81206e+04   -7.30188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09421e+04   -5.86019e+06    1.17909e+06   -4.68110e+06   -1.90265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12001e+02   -2.10813e+02   -2.15868e+01    4.88100e-06

           Step           Time
       11000000    22000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12994e+04    6.02750e+04    4.08247e+04    3.59952e+03   -9.60714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83007e+04    3.77243e+05    9.50432e+05   -5.80972e+04   -7.30783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10019e+04   -5.86256e+06    1.18164e+06   -4.68091e+06   -1.90252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.10643e+02    8.01025e+00    4.91045e-06

           Step           Time
       11005000    22010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17746e+04    6.01544e+04    4.11771e+04    3.57151e+03   -9.45583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82417e+04    3.77483e+05    9.42736e+05   -5.81432e+04   -7.29529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09164e+04   -5.85683e+06    1.18034e+06   -4.67650e+06   -1.90242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12332e+02   -2.10976e+02   -2.62964e+01    4.89956e-06

           Step           Time
       11010000    22020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16021e+04    5.99135e+04    4.07802e+04    3.63766e+03   -9.59732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82176e+04    3.77702e+05    9.47390e+05   -5.81438e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09199e+04   -5.86214e+06    1.18149e+06   -4.68065e+06   -1.90229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.10981e+02   -3.86858e+00    5.01806e-06

           Step           Time
       11015000    22030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13065e+04    6.07814e+04    4.07716e+04    3.68070e+03   -9.62242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80737e+04    3.78764e+05    9.47656e+05   -5.81821e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07471e+04   -5.86003e+06    1.17916e+06   -4.68087e+06   -1.90215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12020e+02   -2.11259e+02    1.36386e+01    4.85479e-06

           Step           Time
       11020000    22040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14240e+04    6.10409e+04    4.10844e+04    3.71321e+03   -9.46594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82737e+04    3.78242e+05    9.49943e+05   -5.81183e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11560e+04   -5.85532e+06    1.18474e+06   -4.67058e+06   -1.90212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.10796e+02    6.54882e+01    4.96411e-06

           Step           Time
       11025000    22050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11583e+04    6.05504e+04    4.08889e+04    3.63461e+03   -9.63303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83164e+04    3.77478e+05    9.50692e+05   -5.81617e+04   -7.30552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12213e+04   -5.85938e+06    1.18026e+06   -4.67912e+06   -1.90204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12311e+02   -2.11111e+02    6.94838e+01    4.95058e-06

           Step           Time
       11030000    22060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13104e+04    6.02425e+04    4.13114e+04    3.71750e+03   -9.52197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82998e+04    3.77071e+05    9.43503e+05   -5.81812e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12741e+04   -5.86429e+06    1.18109e+06   -4.68321e+06   -1.90204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.11252e+02   -7.83498e+01    4.95398e-06

           Step           Time
       11035000    22070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18563e+04    6.01188e+04    4.13601e+04    3.87493e+03   -9.51603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84381e+04    3.77280e+05    9.48678e+05   -5.80921e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11225e+04   -5.85766e+06    1.18287e+06   -4.67478e+06   -1.90187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.10606e+02    2.64692e+01    4.92998e-06

           Step           Time
       11040000    22080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14621e+04    6.03886e+04    4.10628e+04    3.71679e+03   -9.44525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83075e+04    3.77177e+05    9.46806e+05   -5.81024e+04   -7.29760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10292e+04   -5.85520e+06    1.18370e+06   -4.67150e+06   -1.90185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.10681e+02    2.02470e+01    4.95991e-06

           Step           Time
       11045000    22090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17577e+04    6.01930e+04    4.08964e+04    3.62137e+03   -9.43819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82044e+04    3.77264e+05    9.48949e+05   -5.80992e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10660e+04   -5.86063e+06    1.18318e+06   -4.67745e+06   -1.90176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.10657e+02    1.99260e+01    4.94441e-06

           Step           Time
       11050000    22100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11562e+04    5.96736e+04    4.12417e+04    3.82666e+03   -9.57099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84883e+04    3.77847e+05    9.45198e+05   -5.81794e+04   -7.30678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08312e+04   -5.86627e+06    1.17996e+06   -4.68631e+06   -1.90180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12231e+02   -2.11239e+02   -2.78212e+01    4.89515e-06

           Step           Time
       11055000    22110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22803e+04    5.99702e+04    4.12143e+04    3.52041e+03   -9.60153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79187e+04    3.76719e+05    9.47388e+05   -5.81173e+04   -7.30537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07123e+04   -5.86337e+06    1.18586e+06   -4.67750e+06   -1.90164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13795e+02   -2.10789e+02   -5.77115e+01    4.93483e-06

           Step           Time
       11060000    22120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19904e+04    6.09451e+04    4.08625e+04    3.56104e+03   -9.64952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81195e+04    3.77391e+05    9.47640e+05   -5.80463e+04   -7.30072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11415e+04   -5.85676e+06    1.18274e+06   -4.67402e+06   -1.90153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.10275e+02   -1.46771e+01    4.94476e-06

           Step           Time
       11065000    22130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18456e+04    5.97747e+04    4.11206e+04    3.78710e+03   -9.59939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81653e+04    3.77499e+05    9.46486e+05   -5.81086e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10456e+04   -5.86292e+06    1.18219e+06   -4.68072e+06   -1.90152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.10726e+02   -5.35868e+01    4.90178e-06

           Step           Time
       11070000    22140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19060e+04    6.00426e+04    4.10456e+04    3.70085e+03   -9.48751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82522e+04    3.77309e+05    9.47655e+05   -5.81240e+04   -7.30342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09103e+04   -5.86021e+06    1.18388e+06   -4.67633e+06   -1.90141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.10838e+02   -7.61090e+00    4.89579e-06

           Step           Time
       11075000    22150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19935e+04    5.99048e+04    4.11170e+04    3.72726e+03   -9.69843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80647e+04    3.78049e+05    9.49337e+05   -5.81541e+04   -7.30892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12583e+04   -5.86333e+06    1.17932e+06   -4.68401e+06   -1.90128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12063e+02   -2.11056e+02   -2.75398e+01    4.91426e-06

           Step           Time
       11080000    22160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17773e+04    5.96133e+04    4.09941e+04    3.66110e+03   -9.55993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82533e+04    3.77916e+05    9.46472e+05   -5.80659e+04   -7.29679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12527e+04   -5.85447e+06    1.18172e+06   -4.67275e+06   -1.90134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.10417e+02   -2.42095e+01    4.94766e-06

           Step           Time
       11085000    22170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16890e+04    6.04980e+04    4.10920e+04    3.74619e+03   -9.51161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79212e+04    3.77900e+05    9.47920e+05   -5.81512e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10316e+04   -5.86151e+06    1.18457e+06   -4.67694e+06   -1.90117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.11035e+02   -7.48495e+00    4.92949e-06

Writing checkpoint, step 11085500 at Mon Sep 18 23:48:48 2023


           Step           Time
       11090000    22180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13827e+04    6.10890e+04    4.08149e+04    3.52208e+03   -9.33650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79815e+04    3.77061e+05    9.46042e+05   -5.80910e+04   -7.29936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09942e+04   -5.85791e+06    1.18105e+06   -4.67686e+06   -1.90111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12521e+02   -2.10598e+02   -3.99359e+01    4.90884e-06

           Step           Time
       11095000    22190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16773e+04    6.07104e+04    4.11371e+04    3.61989e+03   -9.46061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83850e+04    3.77231e+05    9.44217e+05   -5.81425e+04   -7.29951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11360e+04   -5.85900e+06    1.18380e+06   -4.67520e+06   -1.90103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10972e+02   -2.11347e+01    4.90476e-06

           Step           Time
       11100000    22200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19047e+04    5.99851e+04    4.10392e+04    3.72864e+03   -9.44230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82475e+04    3.77416e+05    9.47557e+05   -5.81626e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16474e+04   -5.86185e+06    1.18252e+06   -4.67933e+06   -1.90092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.11117e+02   -4.87907e+01    4.96118e-06

           Step           Time
       11105000    22210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13877e+04    6.02655e+04    4.15823e+04    3.75576e+03   -9.70780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84107e+04    3.76914e+05    9.46187e+05   -5.81444e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10618e+04   -5.86151e+06    1.18453e+06   -4.67698e+06   -1.90090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13442e+02   -2.10985e+02   -2.18997e+01    4.97545e-06

           Step           Time
       11110000    22220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15808e+04    5.97542e+04    4.13857e+04    3.71116e+03   -9.57979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83969e+04    3.77417e+05    9.48040e+05   -5.82711e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08847e+04   -5.86246e+06    1.18142e+06   -4.68104e+06   -1.90075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.11905e+02    5.55858e+01    5.00483e-06

           Step           Time
       11115000    22230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18109e+04    6.05406e+04    4.08299e+04    3.72907e+03   -9.61345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81371e+04    3.76924e+05    9.49443e+05   -5.80920e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12210e+04   -5.85836e+06    1.18253e+06   -4.67584e+06   -1.90061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.10606e+02    1.45989e+01    5.03868e-06

           Step           Time
       11120000    22240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19523e+04    6.05079e+04    4.10907e+04    3.61504e+03   -9.49776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82152e+04    3.76768e+05    9.43322e+05   -5.80832e+04   -7.29743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09260e+04   -5.85862e+06    1.18275e+06   -4.67587e+06   -1.90061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.10542e+02   -5.43237e+01    4.97563e-06

           Step           Time
       11125000    22250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23080e+04    6.02512e+04    4.12195e+04    3.66850e+03   -9.54747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82267e+04    3.77069e+05    9.44110e+05   -5.81793e+04   -7.29773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11764e+04   -5.85742e+06    1.18571e+06   -4.67171e+06   -1.90058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13754e+02   -2.11238e+02   -5.77051e+01    4.90802e-06

           Step           Time
       11130000    22260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15245e+04    5.96174e+04    4.11564e+04    3.74662e+03   -9.55025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81191e+04    3.77649e+05    9.48015e+05   -5.81677e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11020e+04   -5.86423e+06    1.18204e+06   -4.68219e+06   -1.90053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.11154e+02   -6.84737e+01    4.86870e-06

           Step           Time
       11135000    22270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21467e+04    6.03177e+04    4.07888e+04    3.59295e+03   -9.53340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80860e+04    3.78077e+05    9.48989e+05   -5.81038e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07958e+04   -5.85956e+06    1.18324e+06   -4.67631e+06   -1.90036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.10691e+02   -2.30808e+01    4.94570e-06

           Step           Time
       11140000    22280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13314e+04    6.03499e+04    4.10487e+04    3.61020e+03   -9.47625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82605e+04    3.77978e+05    9.46396e+05   -5.81431e+04   -7.30266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12071e+04   -5.86010e+06    1.18343e+06   -4.67667e+06   -1.90032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.10976e+02   -3.57299e+01    4.99715e-06

           Step           Time
       11145000    22290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16963e+04    6.02490e+04    4.10435e+04    3.67864e+03   -9.59123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82254e+04    3.78223e+05    9.48402e+05   -5.81404e+04   -7.30745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10463e+04   -5.86261e+06    1.18517e+06   -4.67744e+06   -1.90025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.10956e+02    3.32364e+01    4.90769e-06

           Step           Time
       11150000    22300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15613e+04    6.04086e+04    4.13699e+04    3.72361e+03   -9.79497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82886e+04    3.77301e+05    9.47534e+05   -5.81221e+04   -7.30169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14752e+04   -5.85794e+06    1.18638e+06   -4.67156e+06   -1.90026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13931e+02   -2.10823e+02   -3.93672e+00    4.95332e-06

           Step           Time
       11155000    22310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17366e+04    6.06297e+04    4.09682e+04    3.72606e+03   -9.51236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82296e+04    3.77531e+05    9.47132e+05   -5.80756e+04   -7.30315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13844e+04   -5.85940e+06    1.18413e+06   -4.67527e+06   -1.90008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.10487e+02   -2.10144e+01    4.93776e-06

           Step           Time
       11160000    22320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17310e+04    5.98659e+04    4.12378e+04    3.71516e+03   -9.44759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83293e+04    3.78081e+05    9.48254e+05   -5.82146e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07760e+04   -5.86000e+06    1.18204e+06   -4.67796e+06   -1.90002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.11494e+02    2.03359e+01    4.92820e-06

           Step           Time
       11165000    22330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18778e+04    6.08319e+04    4.12691e+04    3.73381e+03   -9.61616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84231e+04    3.77377e+05    9.48504e+05   -5.81355e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09285e+04   -5.86024e+06    1.18476e+06   -4.67547e+06   -1.89996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.10921e+02    2.14269e+01    5.09751e-06

           Step           Time
       11170000    22340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16237e+04    6.08478e+04    4.08501e+04    3.43384e+03   -9.66895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83195e+04    3.77413e+05    9.43599e+05   -5.81715e+04   -7.30112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13203e+04   -5.86155e+06    1.18350e+06   -4.67805e+06   -1.89987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.11182e+02   -9.90558e+00    4.95085e-06

           Step           Time
       11175000    22350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18902e+04    6.02223e+04    4.12697e+04    3.76050e+03   -9.79140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82804e+04    3.76885e+05    9.49116e+05   -5.82371e+04   -7.30582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08927e+04   -5.86153e+06    1.18221e+06   -4.67932e+06   -1.89978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.11657e+02    6.03121e+01    4.94909e-06

           Step           Time
       11180000    22360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14765e+04    6.02504e+04    4.09598e+04    3.60702e+03   -9.59509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83959e+04    3.77878e+05    9.50036e+05   -5.81381e+04   -7.31061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09123e+04   -5.86482e+06    1.18054e+06   -4.68428e+06   -1.89974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.10940e+02    3.81734e+01    5.04974e-06

           Step           Time
       11185000    22370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15319e+04    5.95363e+04    4.12092e+04    3.63387e+03   -9.63152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81975e+04    3.78313e+05    9.45293e+05   -5.81562e+04   -7.29991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12788e+04   -5.85870e+06    1.18016e+06   -4.67854e+06   -1.89972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12286e+02   -2.11071e+02    8.10848e+00    4.99017e-06

           Step           Time
       11190000    22380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10393e+04    5.99220e+04    4.12815e+04    3.57755e+03   -9.76355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84314e+04    3.78736e+05    9.49656e+05   -5.80866e+04   -7.30736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11811e+04   -5.86138e+06    1.18163e+06   -4.67975e+06   -1.89961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.10566e+02    5.61146e+01    4.85917e-06

           Step           Time
       11195000    22390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14925e+04    6.04084e+04    4.13486e+04    3.69539e+03   -9.57220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80696e+04    3.77907e+05    9.47180e+05   -5.81331e+04   -7.30589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11200e+04   -5.86237e+06    1.18139e+06   -4.68098e+06   -1.89948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.10903e+02   -3.67022e+01    4.88572e-06

           Step           Time
       11200000    22400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14400e+04    6.00471e+04    4.11336e+04    3.73928e+03   -9.85941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82667e+04    3.78133e+05    9.46891e+05   -5.80878e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10026e+04   -5.86145e+06    1.18392e+06   -4.67753e+06   -1.89944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.10575e+02   -1.04275e+01    5.00082e-06

           Step           Time
       11205000    22410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14940e+04    6.12093e+04    4.09647e+04    3.75580e+03   -9.67570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82989e+04    3.76965e+05    9.46966e+05   -5.80815e+04   -7.30162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12963e+04   -5.85843e+06    1.18638e+06   -4.67205e+06   -1.89938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13931e+02   -2.10529e+02   -8.55293e-02    4.99744e-06

           Step           Time
       11210000    22420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16021e+04    6.01305e+04    4.10799e+04    3.61884e+03   -9.51389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83581e+04    3.77426e+05    9.52525e+05   -5.81192e+04   -7.31023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10732e+04   -5.86205e+06    1.18250e+06   -4.67955e+06   -1.89924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.10802e+02    3.33775e+01    4.92185e-06

           Step           Time
       11215000    22430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13467e+04    5.99709e+04    4.12835e+04    3.83179e+03   -9.66581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81868e+04    3.77588e+05    9.47626e+05   -5.81201e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10871e+04   -5.86110e+06    1.18350e+06   -4.67759e+06   -1.89925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13170e+02   -2.10809e+02    1.28367e+01    4.91066e-06

           Step           Time
       11220000    22440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18694e+04    6.06412e+04    4.13206e+04    3.60446e+03   -9.78221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81203e+04    3.76365e+05    9.52095e+05   -5.82495e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10854e+04   -5.85723e+06    1.18377e+06   -4.67346e+06   -1.89910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11748e+02    7.35482e+01    4.95164e-06

           Step           Time
       11225000    22450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17140e+04    6.08095e+04    4.11212e+04    3.70115e+03   -9.50122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79113e+04    3.77491e+05    9.46070e+05   -5.80592e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13393e+04   -5.85686e+06    1.18440e+06   -4.67246e+06   -1.89893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.10368e+02   -5.18515e+01    4.90475e-06

           Step           Time
       11230000    22460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17444e+04    6.06420e+04    4.08784e+04    3.70368e+03   -9.64716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83374e+04    3.77714e+05    9.49120e+05   -5.81168e+04   -7.30827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12851e+04   -5.86261e+06    1.18513e+06   -4.67747e+06   -1.89887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.10785e+02    1.13958e+01    4.99987e-06

           Step           Time
       11235000    22470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16410e+04    6.02261e+04    4.10300e+04    3.73329e+03   -9.53164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82591e+04    3.77358e+05    9.46666e+05   -5.80439e+04   -7.29813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09323e+04   -5.85586e+06    1.17947e+06   -4.67639e+06   -1.89880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12104e+02   -2.10258e+02   -1.34412e+01    4.92713e-06

           Step           Time
       11240000    22480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14557e+04    6.02760e+04    4.11974e+04    3.54919e+03   -9.53375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82013e+04    3.76699e+05    9.49071e+05   -5.81579e+04   -7.30977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13475e+04   -5.86566e+06    1.18278e+06   -4.68288e+06   -1.89874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.11083e+02    8.37175e+00    4.97728e-06

           Step           Time
       11245000    22490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13169e+04    5.94762e+04    4.15056e+04    3.75938e+03   -9.92446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83469e+04    3.77710e+05    9.49968e+05   -5.81463e+04   -7.30816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10984e+04   -5.86305e+06    1.17855e+06   -4.68450e+06   -1.89869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11860e+02   -2.10999e+02    2.74925e+01    4.92795e-06

Writing checkpoint, step 11247900 at Tue Sep 19 00:03:49 2023


           Step           Time
       11250000    22500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18606e+04    6.04418e+04    4.14147e+04    3.92320e+03   -9.57858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83800e+04    3.77319e+05    9.44674e+05   -5.81812e+04   -7.29801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10812e+04   -5.85668e+06    1.18415e+06   -4.67253e+06   -1.89857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.11252e+02    3.61615e+00    4.93786e-06

           Step           Time
       11255000    22510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13317e+04    5.97365e+04    4.13097e+04    3.75203e+03   -9.64467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82795e+04    3.77894e+05    9.51093e+05   -5.81074e+04   -7.31184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13538e+04   -5.86484e+06    1.18112e+06   -4.68372e+06   -1.89848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12539e+02   -2.10717e+02    3.45428e+01    4.99044e-06

           Step           Time
       11260000    22520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14151e+04    5.96136e+04    4.11148e+04    3.68059e+03   -9.59521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81354e+04    3.78461e+05    9.46175e+05   -5.80539e+04   -7.30553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11059e+04   -5.86348e+06    1.17968e+06   -4.68380e+06   -1.89845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12158e+02   -2.10330e+02   -7.09718e+01    4.91489e-06

           Step           Time
       11265000    22530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13840e+04    5.98813e+04    4.10506e+04    3.72546e+03   -9.69500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82240e+04    3.78530e+05    9.47350e+05   -5.81153e+04   -7.30361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09682e+04   -5.86031e+06    1.17922e+06   -4.68109e+06   -1.89834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12037e+02   -2.10775e+02   -8.20247e+00    4.89374e-06

           Step           Time
       11270000    22540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16143e+04    6.05561e+04    4.09687e+04    3.66010e+03   -9.47486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84452e+04    3.78125e+05    9.44293e+05   -5.81679e+04   -7.29975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13307e+04   -5.85840e+06    1.18386e+06   -4.67454e+06   -1.89827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11155e+02   -6.20821e+00    4.97407e-06

           Step           Time
       11275000    22550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16611e+04    5.94340e+04    4.14654e+04    3.66281e+03   -9.61528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81989e+04    3.77806e+05    9.43413e+05   -5.81320e+04   -7.29830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11951e+04   -5.85921e+06    1.18241e+06   -4.67680e+06   -1.89822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.10896e+02   -3.46349e+01    4.87052e-06

           Step           Time
       11280000    22560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15459e+04    6.02473e+04    4.13493e+04    3.68751e+03   -9.55503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86066e+04    3.77939e+05    9.47212e+05   -5.81291e+04   -7.30463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10696e+04   -5.86066e+06    1.18239e+06   -4.67827e+06   -1.89806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.10875e+02    2.25349e+01    4.95940e-06

           Step           Time
       11285000    22570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11742e+04    5.90781e+04    4.14151e+04    3.75253e+03   -9.66158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85106e+04    3.78436e+05    9.45671e+05   -5.81913e+04   -7.30618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07656e+04   -5.86523e+06    1.18496e+06   -4.68027e+06   -1.89806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13556e+02   -2.11325e+02    3.91804e+01    4.96951e-06

           Step           Time
       11290000    22580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16326e+04    6.00560e+04    4.13750e+04    3.78525e+03   -9.72104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83560e+04    3.78464e+05    9.47147e+05   -5.82602e+04   -7.30648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09985e+04   -5.86265e+06    1.18315e+06   -4.67949e+06   -1.89791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11825e+02    2.87580e+01    4.87147e-06

           Step           Time
       11295000    22590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21319e+04    5.94855e+04    4.12654e+04    3.87002e+03   -9.66706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80971e+04    3.77826e+05    9.46444e+05   -5.80806e+04   -7.30307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11097e+04   -5.86059e+06    1.18136e+06   -4.67923e+06   -1.89776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.10523e+02   -4.93611e+01    4.98961e-06

           Step           Time
       11300000    22600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16711e+04    6.05242e+04    4.12743e+04    3.59469e+03   -9.52833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81106e+04    3.78397e+05    9.47092e+05   -5.81163e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11182e+04   -5.86040e+06    1.18508e+06   -4.67532e+06   -1.89775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13588e+02   -2.10782e+02   -1.59237e+00    4.82468e-06

           Step           Time
       11305000    22610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16695e+04    6.02922e+04    4.10404e+04    3.67417e+03   -9.64531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80782e+04    3.78302e+05    9.48291e+05   -5.81663e+04   -7.30814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12795e+04   -5.86333e+06    1.18357e+06   -4.67976e+06   -1.89757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.11144e+02    2.12816e+01    4.84500e-06

           Step           Time
       11310000    22620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17263e+04    6.07185e+04    4.10278e+04    3.55022e+03   -9.77682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82553e+04    3.77439e+05    9.46247e+05   -5.81233e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11683e+04   -5.86312e+06    1.18474e+06   -4.67838e+06   -1.89753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13496e+02   -2.10832e+02   -3.32106e+01    4.95063e-06

           Step           Time
       11315000    22630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18314e+04    6.01171e+04    4.13435e+04    3.60572e+03   -9.68052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83506e+04    3.77297e+05    9.41722e+05   -5.81583e+04   -7.29858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08781e+04   -5.86127e+06    1.18473e+06   -4.67655e+06   -1.89752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.11086e+02   -7.06310e+01    4.99165e-06

           Step           Time
       11320000    22640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16657e+04    5.98594e+04    4.12929e+04    3.71251e+03   -9.77200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84202e+04    3.78128e+05    9.50647e+05   -5.82360e+04   -7.30659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10010e+04   -5.85987e+06    1.18302e+06   -4.67685e+06   -1.89736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.11650e+02    8.03265e+01    4.87160e-06

           Step           Time
       11325000    22650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18968e+04    6.03146e+04    4.10505e+04    3.66788e+03   -9.54994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81442e+04    3.77486e+05    9.52890e+05   -5.81332e+04   -7.31143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09308e+04   -5.86273e+06    1.18153e+06   -4.68120e+06   -1.89726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.10904e+02    5.07204e+01    4.88965e-06

           Step           Time
       11330000    22660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15902e+04    6.04346e+04    4.09396e+04    3.54679e+03   -9.79653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79758e+04    3.78550e+05    9.47604e+05   -5.81336e+04   -7.30682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11332e+04   -5.86298e+06    1.18140e+06   -4.68158e+06   -1.89727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.10907e+02   -5.99891e+01    4.91177e-06

           Step           Time
       11335000    22670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09581e+04    5.96554e+04    4.11976e+04    3.55118e+03   -9.63607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84310e+04    3.78069e+05    9.48780e+05   -5.80684e+04   -7.30273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10028e+04   -5.85879e+06    1.18374e+06   -4.67504e+06   -1.89726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.10435e+02    1.45193e+01    4.98388e-06

           Step           Time
       11340000    22680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14163e+04    6.02550e+04    4.09073e+04    3.60599e+03   -9.73811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81780e+04    3.78922e+05    9.44106e+05   -5.81520e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07322e+04   -5.86607e+06    1.18560e+06   -4.68047e+06   -1.89712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13724e+02   -2.11040e+02   -6.26397e+01    4.97593e-06

           Step           Time
       11345000    22690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15316e+04    6.03447e+04    4.10894e+04    3.62175e+03   -9.62885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82088e+04    3.77947e+05    9.47356e+05   -5.81419e+04   -7.30231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08525e+04   -5.85913e+06    1.18249e+06   -4.67665e+06   -1.89704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.10967e+02   -2.37798e+00    4.91052e-06

           Step           Time
       11350000    22700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17803e+04    6.08392e+04    4.11338e+04    3.49554e+03   -9.54742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81939e+04    3.77527e+05    9.47045e+05   -5.81531e+04   -7.30272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10706e+04   -5.85934e+06    1.18315e+06   -4.67619e+06   -1.89694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11049e+02   -1.96023e+01    4.93045e-06

           Step           Time
       11355000    22710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16092e+04    5.97652e+04    4.12483e+04    3.64537e+03   -9.72190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82034e+04    3.77663e+05    9.48276e+05   -5.81439e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12702e+04   -5.86044e+06    1.18354e+06   -4.67690e+06   -1.89689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.10982e+02   -2.05449e+01    4.93707e-06

           Step           Time
       11360000    22720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14412e+04    6.01646e+04    4.11350e+04    3.55633e+03   -9.51658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80218e+04    3.78164e+05    9.50963e+05   -5.81665e+04   -7.30781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11042e+04   -5.86095e+06    1.18445e+06   -4.67650e+06   -1.89676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.11145e+02    1.84479e+01    4.96510e-06

           Step           Time
       11365000    22730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19574e+04    6.03347e+04    4.12858e+04    3.76072e+03   -9.72171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80852e+04    3.77727e+05    9.49656e+05   -5.80935e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07444e+04   -5.86152e+06    1.18314e+06   -4.67838e+06   -1.89668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.10617e+02   -1.71096e+01    4.89231e-06

           Step           Time
       11370000    22740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14482e+04    6.05804e+04    4.07904e+04    3.61208e+03   -9.77157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81710e+04    3.77981e+05    9.43624e+05   -5.81171e+04   -7.30027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11342e+04   -5.86082e+06    1.18134e+06   -4.67947e+06   -1.89660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.10788e+02   -3.70756e+01    4.93197e-06

           Step           Time
       11375000    22750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10585e+04    6.03004e+04    4.10736e+04    3.58073e+03   -9.53206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82310e+04    3.78804e+05    9.49021e+05   -5.81293e+04   -7.30992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08947e+04   -5.86462e+06    1.18269e+06   -4.68193e+06   -1.89655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.10876e+02    2.89508e+01    4.96182e-06

           Step           Time
       11380000    22760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14931e+04    6.01640e+04    4.11253e+04    3.72285e+03   -9.69962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82652e+04    3.78064e+05    9.47710e+05   -5.80458e+04   -7.30641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09226e+04   -5.86268e+06    1.17768e+06   -4.68500e+06   -1.89640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11630e+02   -2.10271e+02   -5.22661e-01    4.90899e-06

           Step           Time
       11385000    22770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14163e+04    6.05312e+04    4.13930e+04    3.78866e+03   -9.70557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81456e+04    3.77583e+05    9.51422e+05   -5.81905e+04   -7.30995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10460e+04   -5.86252e+06    1.18371e+06   -4.67880e+06   -1.89633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13226e+02   -2.11319e+02    5.25950e+01    4.90232e-06

           Step           Time
       11390000    22780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16736e+04    5.97681e+04    4.13331e+04    3.79376e+03   -9.76151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82576e+04    3.77545e+05    9.46474e+05   -5.81316e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13220e+04   -5.86120e+06    1.18080e+06   -4.68040e+06   -1.89625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12454e+02   -2.10892e+02   -3.73287e+00    4.94642e-06

           Step           Time
       11395000    22790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19891e+04    6.04979e+04    4.13781e+04    3.75874e+03   -9.62132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83325e+04    3.76941e+05    9.48183e+05   -5.81292e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13762e+04   -5.85648e+06    1.18274e+06   -4.67374e+06   -1.89608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.10875e+02    2.14639e+01    4.86707e-06

           Step           Time
       11400000    22800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16189e+04    6.08793e+04    4.12670e+04    3.77317e+03   -9.65106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82065e+04    3.77281e+05    9.44988e+05   -5.82340e+04   -7.29527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10617e+04   -5.85408e+06    1.18199e+06   -4.67209e+06   -1.89603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.11635e+02    2.77200e+01    4.95290e-06

           Step           Time
       11405000    22810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15543e+04    6.06323e+04    4.08675e+04    3.61718e+03   -9.68022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82226e+04    3.77984e+05    9.48866e+05   -5.80913e+04   -7.30499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10480e+04   -5.85997e+06    1.18312e+06   -4.67685e+06   -1.89594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.10601e+02    9.54546e+00    4.84887e-06

Writing checkpoint, step 11409000 at Tue Sep 19 00:18:49 2023


           Step           Time
       11410000    22820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17087e+04    6.01353e+04    4.11331e+04    3.59339e+03   -9.62458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82358e+04    3.77738e+05    9.48297e+05   -5.81315e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09287e+04   -5.85904e+06    1.18308e+06   -4.67596e+06   -1.89583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.10892e+02    3.50788e+01    4.88691e-06

           Step           Time
       11415000    22830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15435e+04    5.98782e+04    4.09952e+04    3.80447e+03   -9.48736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83328e+04    3.77545e+05    9.47168e+05   -5.82006e+04   -7.30234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11117e+04   -5.85965e+06    1.18449e+06   -4.67516e+06   -1.89581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.11393e+02    3.02838e+00    4.89270e-06

           Step           Time
       11420000    22840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12344e+04    6.02995e+04    4.11655e+04    3.62773e+03   -9.85043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82624e+04    3.77180e+05    9.44293e+05   -5.81522e+04   -7.30146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11090e+04   -5.86229e+06    1.18298e+06   -4.67931e+06   -1.89575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11042e+02   -2.77614e+01    5.00890e-06

           Step           Time
       11425000    22850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12388e+04    6.06002e+04    4.10937e+04    3.64811e+03   -9.70324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82645e+04    3.77131e+05    9.44397e+05   -5.80540e+04   -7.29732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12206e+04   -5.85748e+06    1.18150e+06   -4.67598e+06   -1.89567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.10331e+02   -4.44150e+01    4.86165e-06

           Step           Time
       11430000    22860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15481e+04    5.99855e+04    4.14503e+04    3.61031e+03   -9.48272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82350e+04    3.77423e+05    9.44459e+05   -5.80716e+04   -7.29927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11314e+04   -5.85898e+06    1.18298e+06   -4.67600e+06   -1.89555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.10458e+02   -4.80814e+01    4.98519e-06

           Step           Time
       11435000    22870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12869e+04    6.06063e+04    4.12966e+04    3.71302e+03   -9.60364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81502e+04    3.77678e+05    9.43455e+05   -5.80748e+04   -7.29780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13051e+04   -5.85799e+06    1.18091e+06   -4.67708e+06   -1.89542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.10481e+02   -7.81863e+01    4.89473e-06

           Step           Time
       11440000    22880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17652e+04    6.00353e+04    4.15625e+04    3.61611e+03   -9.62697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81066e+04    3.77688e+05    9.49258e+05   -5.81415e+04   -7.30419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10679e+04   -5.85886e+06    1.18213e+06   -4.67673e+06   -1.89539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.10964e+02    1.16901e+01    4.90413e-06

           Step           Time
       11445000    22890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14425e+04    5.96815e+04    4.09312e+04    3.69565e+03   -9.57081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81934e+04    3.78242e+05    9.50081e+05   -5.82074e+04   -7.31228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09049e+04   -5.86688e+06    1.18281e+06   -4.68407e+06   -1.89535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.11442e+02    3.44066e+01    4.89232e-06

           Step           Time
       11450000    22900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16729e+04    6.01261e+04    4.07383e+04    3.72893e+03   -9.65158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81992e+04    3.77819e+05    9.46158e+05   -5.81451e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13922e+04   -5.86160e+06    1.18530e+06   -4.67630e+06   -1.89526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.10991e+02   -2.82954e+01    4.99542e-06

           Step           Time
       11455000    22910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14910e+04    6.10765e+04    4.09265e+04    3.64923e+03   -9.59973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82097e+04    3.77979e+05    9.50217e+05   -5.81763e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07824e+04   -5.85874e+06    1.18247e+06   -4.67627e+06   -1.89508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.11216e+02    4.58844e+01    4.91210e-06

           Step           Time
       11460000    22920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15774e+04    6.03075e+04    4.14938e+04    3.72402e+03   -9.70475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81314e+04    3.78191e+05    9.53639e+05   -5.81496e+04   -7.31112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10337e+04   -5.86088e+06    1.18309e+06   -4.67779e+06   -1.89513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.11023e+02    1.07388e+02    4.93113e-06

           Step           Time
       11465000    22930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17049e+04    5.97498e+04    4.13127e+04    3.69789e+03   -9.67840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82186e+04    3.77270e+05    9.48939e+05   -5.81296e+04   -7.30553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10849e+04   -5.86136e+06    1.18104e+06   -4.68033e+06   -1.89489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.10878e+02   -1.50771e+01    4.84119e-06

           Step           Time
       11470000    22940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16656e+04    5.97306e+04    4.10664e+04    3.70318e+03   -9.70495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80472e+04    3.78283e+05    9.51680e+05   -5.81523e+04   -7.31323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10260e+04   -5.86588e+06    1.18166e+06   -4.68422e+06   -1.89494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.11043e+02    2.94744e+01    5.01917e-06

           Step           Time
       11475000    22950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14628e+04    6.13271e+04    4.11367e+04    3.66420e+03   -9.70235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81926e+04    3.77259e+05    9.46894e+05   -5.81751e+04   -7.30181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10458e+04   -5.85870e+06    1.17923e+06   -4.67947e+06   -1.89474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12039e+02   -2.11208e+02    1.69582e+00    4.88120e-06

           Step           Time
       11480000    22960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19493e+04    6.08967e+04    4.13804e+04    3.74751e+03   -9.61286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80790e+04    3.76774e+05    9.51667e+05   -5.80899e+04   -7.30447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10235e+04   -5.85665e+06    1.18253e+06   -4.67413e+06   -1.89468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.10590e+02    7.44179e+01    4.96214e-06

           Step           Time
       11485000    22970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17750e+04    6.06049e+04    4.09551e+04    3.74132e+03   -9.65466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80782e+04    3.77946e+05    9.47345e+05   -5.80842e+04   -7.29936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14671e+04   -5.85518e+06    1.18521e+06   -4.66998e+06   -1.89466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.10549e+02   -1.14063e+01    4.98467e-06

           Step           Time
       11490000    22980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15706e+04    6.04131e+04    4.10953e+04    3.69344e+03   -9.53844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82789e+04    3.77786e+05    9.47069e+05   -5.81326e+04   -7.30302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08891e+04   -5.85990e+06    1.18508e+06   -4.67482e+06   -1.89458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.10900e+02    1.55582e+01    4.85719e-06

           Step           Time
       11495000    22990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15003e+04    6.01676e+04    4.12120e+04    3.76879e+03   -9.50495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80837e+04    3.77910e+05    9.53345e+05   -5.82018e+04   -7.31235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08472e+04   -5.86322e+06    1.18040e+06   -4.68282e+06   -1.89450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.11401e+02    6.58037e+01    4.89928e-06

           Step           Time
       11500000    23000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14285e+04    6.02054e+04    4.11092e+04    3.65573e+03   -9.69316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83759e+04    3.77808e+05    9.50767e+05   -5.80755e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10601e+04   -5.85913e+06    1.18450e+06   -4.67463e+06   -1.89447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13434e+02   -2.10486e+02    4.84496e+01    4.88129e-06

           Step           Time
       11505000    23010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16648e+04    6.02486e+04    4.11312e+04    3.74523e+03   -9.59379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80538e+04    3.77911e+05    9.46802e+05   -5.82535e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06779e+04   -5.86037e+06    1.18445e+06   -4.67592e+06   -1.89435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.11777e+02    3.62927e+01    4.83096e-06

           Step           Time
       11510000    23020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17004e+04    6.10027e+04    4.12579e+04    3.72860e+03   -9.47193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82105e+04    3.77201e+05    9.45047e+05   -5.80868e+04   -7.29654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13482e+04   -5.85460e+06    1.18535e+06   -4.66925e+06   -1.89422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.10568e+02   -2.92419e+01    4.92465e-06

           Step           Time
       11515000    23030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19478e+04    6.03148e+04    4.08798e+04    3.65429e+03   -9.57425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78129e+04    3.76826e+05    9.48626e+05   -5.82081e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10058e+04   -5.86070e+06    1.18084e+06   -4.67986e+06   -1.89411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12466e+02   -2.11447e+02    1.50289e+01    4.91682e-06

           Step           Time
       11520000    23040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14226e+04    5.98107e+04    4.11183e+04    3.70984e+03   -9.62867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83693e+04    3.77548e+05    9.48288e+05   -5.81579e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10376e+04   -5.86153e+06    1.18738e+06   -4.67415e+06   -1.89418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14195e+02   -2.11083e+02    2.83374e+01    4.98546e-06

           Step           Time
       11525000    23050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14906e+04    6.05884e+04    4.12759e+04    3.86082e+03   -9.59824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80635e+04    3.78028e+05    9.48405e+05   -5.81169e+04   -7.30240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10931e+04   -5.85731e+06    1.18521e+06   -4.67210e+06   -1.89413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.10786e+02    3.24461e+01    4.92753e-06

           Step           Time
       11530000    23060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17488e+04    6.05903e+04    4.13346e+04    3.63832e+03   -9.74942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82885e+04    3.78132e+05    9.45098e+05   -5.80671e+04   -7.30009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12700e+04   -5.85781e+06    1.18347e+06   -4.67434e+06   -1.89394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.10425e+02   -4.37223e+00    4.97745e-06

           Step           Time
       11535000    23070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17791e+04    5.99746e+04    4.09997e+04    3.65246e+03   -9.81202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81577e+04    3.77440e+05    9.48582e+05   -5.81251e+04   -7.30653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09376e+04   -5.86295e+06    1.18454e+06   -4.67841e+06   -1.89396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13443e+02   -2.10845e+02    7.75037e+00    4.89193e-06

           Step           Time
       11540000    23080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15999e+04    6.02386e+04    4.09179e+04    3.69803e+03   -9.66462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83511e+04    3.78094e+05    9.47484e+05   -5.81008e+04   -7.30144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12173e+04   -5.85761e+06    1.18556e+06   -4.67205e+06   -1.89380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.10669e+02    1.53927e+01    4.91068e-06

           Step           Time
       11545000    23090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12800e+04    6.01433e+04    4.11607e+04    3.48755e+03   -9.60587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82183e+04    3.77943e+05    9.48852e+05   -5.81648e+04   -7.30513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11700e+04   -5.86064e+06    1.18042e+06   -4.68023e+06   -1.89356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12353e+02   -2.11133e+02    4.63229e+01    4.83564e-06

           Step           Time
       11550000    23100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14573e+04    6.07420e+04    4.11606e+04    3.63248e+03   -9.69555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83615e+04    3.77294e+05    9.48186e+05   -5.80672e+04   -7.30461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11859e+04   -5.86035e+06    1.18283e+06   -4.67752e+06   -1.89351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.10426e+02   -3.25988e+00    4.91249e-06

           Step           Time
       11555000    23110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17436e+04    6.03812e+04    4.14125e+04    3.56290e+03   -9.49411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79802e+04    3.77565e+05    9.49371e+05   -5.81157e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12409e+04   -5.85727e+06    1.18262e+06   -4.67465e+06   -1.89341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.10777e+02    1.80037e+01    4.88573e-06

           Step           Time
       11560000    23120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15066e+04    6.07388e+04    4.12029e+04    3.65117e+03   -9.60148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82515e+04    3.77192e+05    9.44085e+05   -5.80778e+04   -7.29833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09907e+04   -5.85839e+06    1.18436e+06   -4.67403e+06   -1.89338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13397e+02   -2.10503e+02   -3.13382e+01    4.99536e-06

           Step           Time
       11565000    23130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19606e+04    6.00357e+04    4.12875e+04    3.72160e+03   -9.55858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82627e+04    3.77806e+05    9.42622e+05   -5.81323e+04   -7.29786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12587e+04   -5.85860e+06    1.18436e+06   -4.67424e+06   -1.89326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.10898e+02   -6.83928e+01    4.79617e-06

           Step           Time
       11570000    23140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17901e+04    6.00048e+04    4.15917e+04    3.78140e+03   -9.64770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83632e+04    3.78248e+05    9.45676e+05   -5.81798e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08204e+04   -5.85970e+06    1.18399e+06   -4.67571e+06   -1.89316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.11242e+02   -9.22249e+00    4.93262e-06

Writing checkpoint, step 11573900 at Tue Sep 19 00:33:49 2023


           Step           Time
       11575000    23150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17189e+04    6.02244e+04    4.13408e+04    3.62057e+03   -9.89779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81721e+04    3.77703e+05    9.46208e+05   -5.81365e+04   -7.29935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09264e+04   -5.85747e+06    1.17874e+06   -4.67873e+06   -1.89301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11910e+02   -2.10928e+02    1.19660e+01    4.82556e-06

           Step           Time
       11580000    23160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15482e+04    6.03602e+04    4.09023e+04    3.56038e+03   -9.65883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81641e+04    3.76807e+05    9.44981e+05   -5.81269e+04   -7.29940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09572e+04   -5.85990e+06    1.18508e+06   -4.67482e+06   -1.89299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.10859e+02   -3.49522e+01    4.81576e-06

           Step           Time
       11585000    23170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15456e+04    6.04603e+04    4.12884e+04    3.79964e+03   -9.87205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82835e+04    3.77849e+05    9.49604e+05   -5.82123e+04   -7.30758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09108e+04   -5.86192e+06    1.18091e+06   -4.68101e+06   -1.89281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.11477e+02    4.36484e+01    4.84025e-06

           Step           Time
       11590000    23180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13714e+04    6.05977e+04    4.13483e+04    3.85134e+03   -9.66512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83356e+04    3.77092e+05    9.49334e+05   -5.81304e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10880e+04   -5.85853e+06    1.18223e+06   -4.67630e+06   -1.89278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.10884e+02    9.25416e+00    4.92190e-06

           Step           Time
       11595000    23190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20447e+04    5.97260e+04    4.15272e+04    3.65832e+03   -9.57835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80670e+04    3.77240e+05    9.40902e+05   -5.80423e+04   -7.29382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12814e+04   -5.85699e+06    1.18028e+06   -4.67671e+06   -1.89276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12318e+02   -2.10245e+02   -1.14517e+02    4.91697e-06

           Step           Time
       11600000    23200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13919e+04    5.98121e+04    4.10076e+04    3.77739e+03   -9.58553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81355e+04    3.77427e+05    9.48122e+05   -5.81426e+04   -7.30639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07669e+04   -5.86367e+06    1.18287e+06   -4.68081e+06   -1.89271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.10972e+02   -1.26730e+01    4.85584e-06

           Step           Time
       11605000    23210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16710e+04    6.01398e+04    4.13670e+04    3.63152e+03   -9.65206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80901e+04    3.77263e+05    9.47265e+05   -5.80823e+04   -7.30157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14688e+04   -5.85841e+06    1.18357e+06   -4.67483e+06   -1.89263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.10535e+02   -5.22953e+01    4.89089e-06

           Step           Time
       11610000    23220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16105e+04    6.00216e+04    4.15595e+04    3.60239e+03   -9.58510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81418e+04    3.77950e+05    9.53369e+05   -5.82354e+04   -7.31200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10892e+04   -5.86248e+06    1.18182e+06   -4.68066e+06   -1.89250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12724e+02   -2.11645e+02    5.67096e+01    4.87553e-06

           Step           Time
       11615000    23230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15942e+04    6.07272e+04    4.13812e+04    3.72465e+03   -9.51766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83149e+04    3.77224e+05    9.48759e+05   -5.81018e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09136e+04   -5.85845e+06    1.18418e+06   -4.67428e+06   -1.89233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.10677e+02    1.77783e+01    4.93992e-06

           Step           Time
       11620000    23240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17171e+04    6.05032e+04    4.11844e+04    3.75800e+03   -9.82635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80831e+04    3.77555e+05    9.44382e+05   -5.82310e+04   -7.30185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08235e+04   -5.86190e+06    1.18272e+06   -4.67918e+06   -1.89234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.11614e+02   -1.52086e+01    4.89914e-06

           Step           Time
       11625000    23250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17805e+04    5.94240e+04    4.12764e+04    3.74229e+03   -9.47893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80473e+04    3.77697e+05    9.51006e+05   -5.81594e+04   -7.30840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10507e+04   -5.86201e+06    1.18219e+06   -4.67983e+06   -1.89226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.11094e+02   -9.03167e+00    4.84745e-06

           Step           Time
       11630000    23260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15101e+04    6.10279e+04    4.13273e+04    3.62286e+03   -9.55867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82397e+04    3.76244e+05    9.51131e+05   -5.81237e+04   -7.31069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11628e+04   -5.86411e+06    1.18491e+06   -4.67919e+06   -1.89215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.10835e+02    1.21075e+01    5.03156e-06

           Step           Time
       11635000    23270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11551e+04    5.95650e+04    4.11453e+04    3.48550e+03   -9.82279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85817e+04    3.78469e+05    9.48326e+05   -5.81612e+04   -7.30776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08681e+04   -5.86415e+06    1.18282e+06   -4.68133e+06   -1.89206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.11107e+02    2.01227e+01    4.92887e-06

           Step           Time
       11640000    23280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16883e+04    5.99288e+04    4.13106e+04    3.74963e+03   -9.53963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83182e+04    3.77387e+05    9.49999e+05   -5.81536e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13311e+04   -5.85804e+06    1.18151e+06   -4.67653e+06   -1.89200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.11052e+02    4.64373e+01    5.00067e-06

           Step           Time
       11645000    23290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16558e+04    6.02302e+04    4.12707e+04    3.92982e+03   -9.74397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84616e+04    3.77325e+05    9.47622e+05   -5.81509e+04   -7.30197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13142e+04   -5.85806e+06    1.18498e+06   -4.67308e+06   -1.89194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.11033e+02    2.42073e+01    4.92688e-06

           Step           Time
       11650000    23300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16494e+04    6.00515e+04    4.12010e+04    3.72997e+03   -9.61721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84313e+04    3.77583e+05    9.46503e+05   -5.82179e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09405e+04   -5.86156e+06    1.18238e+06   -4.67918e+06   -1.89181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.11518e+02   -5.06246e+00    4.94801e-06

           Step           Time
       11655000    23310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15512e+04    6.08343e+04    4.10504e+04    3.55211e+03   -9.59551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83013e+04    3.76292e+05    9.47988e+05   -5.81113e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11416e+04   -5.85995e+06    1.18410e+06   -4.67586e+06   -1.89173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.10745e+02   -2.62410e+00    4.95708e-06

           Step           Time
       11660000    23320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16743e+04    6.02071e+04    4.13336e+04    3.80908e+03   -9.56838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82022e+04    3.76424e+05    9.46182e+05   -5.81600e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10271e+04   -5.86158e+06    1.18366e+06   -4.67792e+06   -1.89170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.11098e+02   -2.28471e+01    4.97375e-06

           Step           Time
       11665000    23330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18064e+04    6.01732e+04    4.10074e+04    3.69019e+03   -9.68844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81001e+04    3.77543e+05    9.47885e+05   -5.81972e+04   -7.30887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11550e+04   -5.86540e+06    1.18132e+06   -4.68408e+06   -1.89159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12593e+02   -2.11368e+02   -2.44795e+01    4.91929e-06

           Step           Time
       11670000    23340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14863e+04    6.10433e+04    4.06836e+04    3.78848e+03   -9.57570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84037e+04    3.77331e+05    9.48300e+05   -5.82038e+04   -7.30538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08146e+04   -5.86131e+06    1.18374e+06   -4.67757e+06   -1.89149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.11416e+02    1.63397e+01    4.93405e-06

           Step           Time
       11675000    23350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17688e+04    6.08397e+04    4.12107e+04    3.63354e+03   -9.66283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84294e+04    3.77878e+05    9.45623e+05   -5.82197e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09868e+04   -5.85855e+06    1.18315e+06   -4.67540e+06   -1.89129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11531e+02   -1.04988e+01    4.90095e-06

           Step           Time
       11680000    23360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17310e+04    5.94128e+04    4.10535e+04    3.71911e+03   -9.70934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81922e+04    3.78068e+05    9.48519e+05   -5.81393e+04   -7.30559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09370e+04   -5.86180e+06    1.18465e+06   -4.67715e+06   -1.89139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.10948e+02    3.84714e+00    4.97517e-06

           Step           Time
       11685000    23370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15565e+04    6.06039e+04    4.12907e+04    3.68764e+03   -9.43687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81701e+04    3.77198e+05    9.50609e+05   -5.81808e+04   -7.30953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10073e+04   -5.86303e+06    1.18111e+06   -4.68192e+06   -1.89130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.11249e+02    2.43632e+01    4.86735e-06

           Step           Time
       11690000    23380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17446e+04    6.03331e+04    4.13429e+04    3.65827e+03   -9.75486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84014e+04    3.77230e+05    9.43672e+05   -5.80473e+04   -7.29959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10908e+04   -5.85992e+06    1.18432e+06   -4.67560e+06   -1.89109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.10282e+02   -6.25204e+01    4.99483e-06

           Step           Time
       11695000    23390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16077e+04    6.01312e+04    4.12282e+04    3.63602e+03   -9.54079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83072e+04    3.76848e+05    9.49757e+05   -5.82712e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09985e+04   -5.86258e+06    1.18166e+06   -4.68092e+06   -1.89106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12681e+02   -2.11905e+02    4.88693e+01    4.88430e-06

           Step           Time
       11700000    23400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15759e+04    5.97732e+04    4.13653e+04    3.70462e+03   -9.68210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84238e+04    3.77623e+05    9.48361e+05   -5.82008e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11007e+04   -5.85928e+06    1.18179e+06   -4.67749e+06   -1.89100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.11395e+02    6.85904e+01    4.82609e-06

           Step           Time
       11705000    23410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19029e+04    6.07181e+04    4.14385e+04    3.61906e+03   -9.57975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79931e+04    3.76986e+05    9.50838e+05   -5.82174e+04   -7.31082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13919e+04   -5.86373e+06    1.18314e+06   -4.68059e+06   -1.89079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.11515e+02    4.90554e+01    4.91402e-06

           Step           Time
       11710000    23420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16308e+04    6.01727e+04    4.12239e+04    3.67366e+03   -9.64360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81977e+04    3.77575e+05    9.43098e+05   -5.81911e+04   -7.29888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11334e+04   -5.86001e+06    1.18096e+06   -4.67905e+06   -1.89073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12497e+02   -2.11324e+02   -4.33507e+01    4.83952e-06

           Step           Time
       11715000    23430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13829e+04    6.02208e+04    4.11738e+04    3.58097e+03   -9.85117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81381e+04    3.77962e+05    9.48629e+05   -5.81425e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10563e+04   -5.85986e+06    1.18137e+06   -4.67849e+06   -1.89075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.10971e+02    2.33341e+01    4.85337e-06

           Step           Time
       11720000    23440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17702e+04    6.02783e+04    4.12036e+04    3.68984e+03   -9.65426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81881e+04    3.77325e+05    9.42513e+05   -5.81341e+04   -7.29603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13655e+04   -5.85748e+06    1.18358e+06   -4.67390e+06   -1.89061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.10911e+02   -4.21059e+01    4.89520e-06

           Step           Time
       11725000    23450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19708e+04    5.97169e+04    4.12054e+04    3.63616e+03   -9.81243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82021e+04    3.78009e+05    9.49364e+05   -5.81077e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11089e+04   -5.85845e+06    1.18391e+06   -4.67455e+06   -1.89048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.10719e+02    9.74903e-01    4.86355e-06

           Step           Time
       11730000    23460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22512e+04    5.99030e+04    4.14028e+04    3.68575e+03   -9.71958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81089e+04    3.78302e+05    9.49247e+05   -5.81190e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13823e+04   -5.85688e+06    1.18403e+06   -4.67285e+06   -1.89041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13310e+02   -2.10801e+02   -2.70746e+00    4.85554e-06

           Step           Time
       11735000    23470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19438e+04    6.04178e+04    4.13094e+04    3.65973e+03   -9.58674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84098e+04    3.77210e+05    9.48256e+05   -5.80957e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13406e+04   -5.85498e+06    1.18245e+06   -4.67253e+06   -1.89032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.10632e+02    7.49470e+00    4.90274e-06

Writing checkpoint, step 11739300 at Tue Sep 19 00:48:49 2023


           Step           Time
       11740000    23480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16943e+04    6.02961e+04    4.09014e+04    3.73398e+03   -9.72753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82988e+04    3.77051e+05    9.45624e+05   -5.80728e+04   -7.29872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10528e+04   -5.85787e+06    1.18347e+06   -4.67440e+06   -1.89032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.10466e+02   -5.35806e+00    4.82450e-06

           Step           Time
       11745000    23490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14144e+04    6.08094e+04    4.14880e+04    3.59182e+03   -9.61776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81918e+04    3.79028e+05    9.46676e+05   -5.81769e+04   -7.30575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10942e+04   -5.86125e+06    1.18566e+06   -4.67558e+06   -1.89021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.11221e+02   -1.23936e+01    4.85073e-06

           Step           Time
       11750000    23500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18785e+04    6.06412e+04    4.13799e+04    3.66786e+03   -9.33721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83149e+04    3.77081e+05    9.45158e+05   -5.81130e+04   -7.29978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10720e+04   -5.85803e+06    1.18513e+06   -4.67290e+06   -1.89009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.10757e+02   -2.31087e+01    4.81225e-06

           Step           Time
       11755000    23510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18426e+04    6.07633e+04    4.08557e+04    3.67248e+03   -9.65432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80058e+04    3.77383e+05    9.46510e+05   -5.81506e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08542e+04   -5.85990e+06    1.18348e+06   -4.67642e+06   -1.89002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.11030e+02   -1.11254e+01    4.88826e-06

           Step           Time
       11760000    23520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18925e+04    5.99324e+04    4.13118e+04    3.69587e+03   -9.57864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82669e+04    3.77932e+05    9.42427e+05   -5.80715e+04   -7.29470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12730e+04   -5.85562e+06    1.17868e+06   -4.67694e+06   -1.88992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11893e+02   -2.10457e+02   -3.34319e+01    4.96143e-06

           Step           Time
       11765000    23530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14849e+04    6.02689e+04    4.10603e+04    3.77672e+03   -9.51057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79773e+04    3.77637e+05    9.50207e+05   -5.81605e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09568e+04   -5.85965e+06    1.18591e+06   -4.67374e+06   -1.88992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13807e+02   -2.11102e+02    3.45982e+01    4.85123e-06

           Step           Time
       11770000    23540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19138e+04    5.98755e+04    4.12692e+04    3.78834e+03   -9.59639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82734e+04    3.77700e+05    9.44552e+05   -5.81210e+04   -7.30289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08715e+04   -5.86236e+06    1.17992e+06   -4.68245e+06   -1.88975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12221e+02   -2.10815e+02   -4.34947e+01    4.88993e-06

           Step           Time
       11775000    23550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17811e+04    6.00878e+04    4.12862e+04    3.66065e+03   -9.76191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83131e+04    3.77416e+05    9.44725e+05   -5.81471e+04   -7.30234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10203e+04   -5.86196e+06    1.18078e+06   -4.68118e+06   -1.88959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.11004e+02   -3.54378e+01    4.76740e-06

           Step           Time
       11780000    23560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17318e+04    6.06210e+04    4.09863e+04    3.83752e+03   -9.48675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84095e+04    3.76957e+05    9.47869e+05   -5.80391e+04   -7.29739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12589e+04   -5.85325e+06    1.18216e+06   -4.67109e+06   -1.88959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.10222e+02    3.11517e+00    4.75731e-06

           Step           Time
       11785000    23570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13525e+04    6.03103e+04    4.11305e+04    3.68384e+03   -9.73798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80722e+04    3.78263e+05    9.45848e+05   -5.81321e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09598e+04   -5.86177e+06    1.18314e+06   -4.67863e+06   -1.88948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.10896e+02   -1.97273e+01    4.80704e-06

           Step           Time
       11790000    23580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12303e+04    6.01472e+04    4.10597e+04    3.68612e+03   -9.69351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81794e+04    3.77662e+05    9.46034e+05   -5.81446e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08694e+04   -5.86234e+06    1.18229e+06   -4.68005e+06   -1.88948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.10986e+02   -5.13832e+01    4.86019e-06

           Step           Time
       11795000    23590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19818e+04    6.05038e+04    4.11528e+04    3.68220e+03   -9.88630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83303e+04    3.78360e+05    9.46472e+05   -5.81223e+04   -7.30143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13265e+04   -5.85763e+06    1.18308e+06   -4.67454e+06   -1.88930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.10825e+02    1.89134e+01    4.91490e-06

           Step           Time
       11800000    23600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18114e+04    6.06625e+04    4.12772e+04    3.53291e+03   -9.73850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82061e+04    3.77837e+05    9.47704e+05   -5.81569e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15546e+04   -5.86129e+06    1.18318e+06   -4.67812e+06   -1.88928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13083e+02   -2.11076e+02   -1.73956e+01    4.87622e-06

           Step           Time
       11805000    23610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12931e+04    5.99362e+04    4.10352e+04    3.52504e+03   -9.51600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83883e+04    3.77991e+05    9.43169e+05   -5.81087e+04   -7.29532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10457e+04   -5.85657e+06    1.18390e+06   -4.67267e+06   -1.88926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.10726e+02   -1.97357e+01    4.98621e-06

           Step           Time
       11810000    23620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20801e+04    6.00417e+04    4.11484e+04    3.62914e+03   -9.70737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82367e+04    3.77011e+05    9.47106e+05   -5.81131e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09727e+04   -5.86202e+06    1.18360e+06   -4.67842e+06   -1.88906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.10758e+02   -3.58807e+01    4.90379e-06

           Step           Time
       11815000    23630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18645e+04    6.02883e+04    4.10675e+04    3.55718e+03   -9.74242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80777e+04    3.78643e+05    9.46792e+05   -5.81459e+04   -7.30324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10395e+04   -5.85979e+06    1.18076e+06   -4.67903e+06   -1.88889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12445e+02   -2.10996e+02   -5.07767e+01    4.95558e-06

           Step           Time
       11820000    23640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15336e+04    5.99647e+04    4.09419e+04    3.60942e+03   -9.54256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82502e+04    3.78814e+05    9.45543e+05   -5.80835e+04   -7.30274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14763e+04   -5.86023e+06    1.18561e+06   -4.67462e+06   -1.88897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13728e+02   -2.10544e+02   -1.88029e+01    4.87483e-06

           Step           Time
       11825000    23650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16958e+04    5.92530e+04    4.11492e+04    3.50147e+03   -9.67628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82193e+04    3.77899e+05    9.48794e+05   -5.80849e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12409e+04   -5.85955e+06    1.18051e+06   -4.67903e+06   -1.88885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.10554e+02   -5.44810e-01    4.93266e-06

           Step           Time
       11830000    23660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18811e+04    6.00776e+04    4.10030e+04    3.66501e+03   -9.57191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83359e+04    3.77972e+05    9.44389e+05   -5.81395e+04   -7.30063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15950e+04   -5.85942e+06    1.18253e+06   -4.67690e+06   -1.88875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.10950e+02   -5.99532e+01    4.92733e-06

           Step           Time
       11835000    23670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18770e+04    6.02614e+04    4.12189e+04    3.66016e+03   -9.68634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81697e+04    3.77529e+05    9.44055e+05   -5.81582e+04   -7.30081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12288e+04   -5.86065e+06    1.18547e+06   -4.67518e+06   -1.88876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.11085e+02   -7.24041e+01    4.91039e-06

           Step           Time
       11840000    23680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21929e+04    6.02957e+04    4.12062e+04    3.69595e+03   -9.66144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81053e+04    3.77071e+05    9.50823e+05   -5.81748e+04   -7.30804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09850e+04   -5.86150e+06    1.18375e+06   -4.67775e+06   -1.88865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.11205e+02    3.30950e+01    4.77414e-06

           Step           Time
       11845000    23690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15722e+04    6.00995e+04    4.12545e+04    3.68332e+03   -9.74940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81639e+04    3.77213e+05    9.51638e+05   -5.81259e+04   -7.30524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10901e+04   -5.85840e+06    1.18476e+06   -4.67364e+06   -1.88859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.10851e+02    2.89332e+01    4.93605e-06

           Step           Time
       11850000    23700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15726e+04    6.09414e+04    4.10499e+04    3.67957e+03   -9.78043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82022e+04    3.77142e+05    9.47500e+05   -5.81571e+04   -7.30653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09747e+04   -5.86340e+06    1.18304e+06   -4.68036e+06   -1.88842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11077e+02   -2.21273e+01    4.86107e-06

           Step           Time
       11855000    23710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15068e+04    6.01126e+04    4.11068e+04    3.54188e+03   -9.71285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81334e+04    3.78262e+05    9.46856e+05   -5.81443e+04   -7.30184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11513e+04   -5.85903e+06    1.18296e+06   -4.67607e+06   -1.88839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.10984e+02   -4.04229e+01    4.90663e-06

           Step           Time
       11860000    23720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16565e+04    5.99843e+04    4.11169e+04    3.57604e+03   -9.46696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84100e+04    3.78014e+05    9.43082e+05   -5.81529e+04   -7.29820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10879e+04   -5.85889e+06    1.18086e+06   -4.67803e+06   -1.88827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.11047e+02   -2.08445e+01    4.91778e-06

           Step           Time
       11865000    23730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14376e+04    5.98858e+04    4.12931e+04    3.50115e+03   -9.84768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82534e+04    3.79113e+05    9.48237e+05   -5.82649e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09044e+04   -5.86172e+06    1.17949e+06   -4.68223e+06   -1.88817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12108e+02   -2.11860e+02    5.77148e+01    4.86927e-06

           Step           Time
       11870000    23740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17073e+04    6.05509e+04    4.13142e+04    3.76524e+03   -9.64934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84385e+04    3.77232e+05    9.50334e+05   -5.81354e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12647e+04   -5.85589e+06    1.18244e+06   -4.67345e+06   -1.88811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.10920e+02    3.87830e+01    4.89491e-06

           Step           Time
       11875000    23750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14359e+04    6.04197e+04    4.10953e+04    3.56888e+03   -9.96456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81538e+04    3.78408e+05    9.47069e+05   -5.81501e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08868e+04   -5.86310e+06    1.18261e+06   -4.68049e+06   -1.88805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.11027e+02   -1.85522e+01    4.92714e-06

           Step           Time
       11880000    23760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18503e+04    6.01185e+04    4.12058e+04    3.70482e+03   -9.72620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79773e+04    3.77780e+05    9.44471e+05   -5.81210e+04   -7.29890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09747e+04   -5.85867e+06    1.18048e+06   -4.67819e+06   -1.88795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12369e+02   -2.10816e+02   -3.79111e+01    4.98029e-06

           Step           Time
       11885000    23770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13182e+04    5.99334e+04    4.14670e+04    3.68283e+03   -9.63421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83533e+04    3.78411e+05    9.47606e+05   -5.82116e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10514e+04   -5.86179e+06    1.18546e+06   -4.67633e+06   -1.88789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.11472e+02    3.13198e+01    4.86452e-06

           Step           Time
       11890000    23780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15385e+04    6.04620e+04    4.09380e+04    3.78334e+03   -9.71267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80481e+04    3.77728e+05    9.51416e+05   -5.81497e+04   -7.31315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14022e+04   -5.86570e+06    1.18245e+06   -4.68325e+06   -1.88784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.11024e+02   -8.78770e+00    5.00267e-06

           Step           Time
       11895000    23790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21992e+04    6.05183e+04    4.10565e+04    3.58966e+03   -9.63935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79135e+04    3.77233e+05    9.49544e+05   -5.81851e+04   -7.30941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12179e+04   -5.86397e+06    1.18591e+06   -4.67805e+06   -1.88766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13807e+02   -2.11280e+02    1.56169e+01    4.85910e-06

           Step           Time
       11900000    23800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21417e+04    6.04795e+04    4.10597e+04    3.54840e+03   -9.56401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79631e+04    3.77488e+05    9.49369e+05   -5.80612e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13802e+04   -5.85885e+06    1.18083e+06   -4.67803e+06   -1.88755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.10382e+02   -1.72368e+01    4.89245e-06

Writing checkpoint, step 11904600 at Tue Sep 19 01:03:49 2023


           Step           Time
       11905000    23810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17226e+04    6.04426e+04    4.12381e+04    3.71172e+03   -9.58179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81399e+04    3.77266e+05    9.49410e+05   -5.81935e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11444e+04   -5.86125e+06    1.18174e+06   -4.67951e+06   -1.88741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.11341e+02    3.48785e+01    4.87348e-06

           Step           Time
       11910000    23820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13260e+04    6.01220e+04    4.13203e+04    3.72414e+03   -9.77976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84905e+04    3.78249e+05    9.49471e+05   -5.81934e+04   -7.30497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12943e+04   -5.85895e+06    1.18320e+06   -4.67575e+06   -1.88743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.11340e+02    1.07466e+02    4.93839e-06

           Step           Time
       11915000    23830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13840e+04    6.04691e+04    4.08073e+04    3.70394e+03   -9.54299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82635e+04    3.77388e+05    9.47071e+05   -5.81644e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11500e+04   -5.86003e+06    1.17843e+06   -4.68160e+06   -1.88722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11828e+02   -2.11130e+02   -8.95789e+00    4.89961e-06

           Step           Time
       11920000    23840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19280e+04    6.03636e+04    4.14344e+04    3.70141e+03   -9.69641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81149e+04    3.76913e+05    9.42622e+05   -5.81525e+04   -7.29744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08877e+04   -5.85932e+06    1.18321e+06   -4.67611e+06   -1.88721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.11044e+02   -6.06549e+01    4.89067e-06

           Step           Time
       11925000    23850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20785e+04    6.05309e+04    4.16584e+04    3.76628e+03   -9.75436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83557e+04    3.77604e+05    9.43965e+05   -5.81087e+04   -7.29995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07694e+04   -5.85908e+06    1.18482e+06   -4.67426e+06   -1.88713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13518e+02   -2.10726e+02   -5.99335e+01    4.95362e-06

           Step           Time
       11930000    23860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14215e+04    5.99430e+04    4.12321e+04    3.60848e+03   -9.68154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83638e+04    3.77911e+05    9.44657e+05   -5.81935e+04   -7.30228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09045e+04   -5.86211e+06    1.17997e+06   -4.68214e+06   -1.88705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12236e+02   -2.11341e+02   -3.12547e+01    4.88565e-06

           Step           Time
       11935000    23870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13698e+04    6.10531e+04    4.12320e+04    3.58779e+03   -9.74776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81837e+04    3.77238e+05    9.48548e+05   -5.81233e+04   -7.30334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10880e+04   -5.85890e+06    1.18274e+06   -4.67616e+06   -1.88702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.10832e+02   -8.82907e+00    4.90526e-06

           Step           Time
       11940000    23880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17122e+04    5.97191e+04    4.12664e+04    3.71327e+03   -9.66943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82752e+04    3.77267e+05    9.48339e+05   -5.82167e+04   -7.30856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09492e+04   -5.86521e+06    1.18465e+06   -4.68056e+06   -1.88689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11509e+02   -6.93960e+00    4.90223e-06

           Step           Time
       11945000    23890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15108e+04    6.04023e+04    4.12991e+04    3.86744e+03   -9.85026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81311e+04    3.77673e+05    9.49583e+05   -5.81310e+04   -7.30308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14261e+04   -5.85717e+06    1.18131e+06   -4.67586e+06   -1.88674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12590e+02   -2.10888e+02    3.60981e+01    4.98610e-06

           Step           Time
       11950000    23900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15610e+04    6.01135e+04    4.13246e+04    3.53521e+03   -9.78231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82399e+04    3.77741e+05    9.48937e+05   -5.81511e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09523e+04   -5.86086e+06    1.18321e+06   -4.67765e+06   -1.88676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11033e+02    4.86153e+00    4.85367e-06

           Step           Time
       11955000    23910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16133e+04    6.04746e+04    4.11725e+04    3.72849e+03   -9.62335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83112e+04    3.76994e+05    9.51208e+05   -5.80576e+04   -7.30731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11221e+04   -5.86037e+06    1.18147e+06   -4.67890e+06   -1.88660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.10357e+02    4.26959e+00    4.85754e-06

           Step           Time
       11960000    23920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15562e+04    5.97406e+04    4.13053e+04    3.66115e+03   -9.73069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82785e+04    3.78013e+05    9.51508e+05   -5.80917e+04   -7.30704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10455e+04   -5.85976e+06    1.18581e+06   -4.67394e+06   -1.88664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13780e+02   -2.10604e+02    9.27541e+01    4.92828e-06

           Step           Time
       11965000    23930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15116e+04    6.09113e+04    4.14814e+04    3.69856e+03   -9.81763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81920e+04    3.76802e+05    9.46931e+05   -5.82098e+04   -7.30124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12207e+04   -5.85852e+06    1.18374e+06   -4.67478e+06   -1.88650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.11460e+02    1.77394e+01    4.95240e-06

           Step           Time
       11970000    23940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13782e+04    6.02217e+04    4.15052e+04    3.58500e+03   -9.70468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82563e+04    3.77662e+05    9.47514e+05   -5.81755e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07499e+04   -5.86273e+06    1.18580e+06   -4.67694e+06   -1.88636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13776e+02   -2.11211e+02   -2.62381e+01    4.93030e-06

           Step           Time
       11975000    23950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16368e+04    6.01156e+04    4.12914e+04    3.77339e+03   -9.75002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83542e+04    3.77361e+05    9.47359e+05   -5.81092e+04   -7.30002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13622e+04   -5.85663e+06    1.18328e+06   -4.67335e+06   -1.88636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.10730e+02   -1.97769e+01    4.91784e-06

           Step           Time
       11980000    23960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18616e+04    6.00731e+04    4.14610e+04    3.59461e+03   -9.71480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82819e+04    3.76604e+05    9.48612e+05   -5.81808e+04   -7.30333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11211e+04   -5.85962e+06    1.18232e+06   -4.67730e+06   -1.88624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.11249e+02    5.66335e+00    4.87714e-06

           Step           Time
       11985000    23970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15873e+04    5.98863e+04    4.11923e+04    3.62991e+03   -9.97540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84415e+04    3.77622e+05    9.44667e+05   -5.81552e+04   -7.30241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07784e+04   -5.86274e+06    1.18135e+06   -4.68138e+06   -1.88613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.11063e+02   -2.83136e+01    4.89671e-06

           Step           Time
       11990000    23980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18287e+04    6.05754e+04    4.12687e+04    3.67804e+03   -9.77106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82269e+04    3.76206e+05    9.43799e+05   -5.81755e+04   -7.29832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13239e+04   -5.85937e+06    1.18492e+06   -4.67444e+06   -1.88613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13545e+02   -2.11211e+02   -3.71578e+01    4.87001e-06

           Step           Time
       11995000    23990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18390e+04    6.01392e+04    4.13512e+04    3.67460e+03   -9.93654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84411e+04    3.76896e+05    9.44445e+05   -5.81870e+04   -7.29767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11118e+04   -5.85790e+06    1.18007e+06   -4.67783e+06   -1.88599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.11294e+02   -1.15877e+01    4.94333e-06

           Step           Time
       12000000    24000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17112e+04    6.04738e+04    4.11946e+04    3.77152e+03   -9.59824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81360e+04    3.77186e+05    9.45184e+05   -5.81889e+04   -7.30207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11715e+04   -5.86103e+06    1.18062e+06   -4.68041e+06   -1.88581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.11308e+02   -1.60350e+01    4.90074e-06

           Step           Time
       12005000    24010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17567e+04    6.03461e+04    4.11548e+04    3.43647e+03   -9.67906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80880e+04    3.77047e+05    9.48590e+05   -5.80796e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13082e+04   -5.86136e+06    1.18310e+06   -4.67826e+06   -1.88585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.10516e+02   -5.09298e+00    4.90772e-06

           Step           Time
       12010000    24020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15980e+04    6.03763e+04    4.12420e+04    3.72162e+03   -9.72445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81183e+04    3.77479e+05    9.46988e+05   -5.81042e+04   -7.30093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14750e+04   -5.85776e+06    1.18250e+06   -4.67526e+06   -1.88577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.10694e+02   -2.48377e+01    4.88649e-06

           Step           Time
       12015000    24030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15584e+04    6.00886e+04    4.12043e+04    3.69683e+03   -9.84974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81983e+04    3.77476e+05    9.47611e+05   -5.81429e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09303e+04   -5.86455e+06    1.18205e+06   -4.68250e+06   -1.88569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.10974e+02   -1.27311e+01    4.87009e-06

           Step           Time
       12020000    24040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14887e+04    5.98881e+04    4.10553e+04    3.69437e+03   -9.59295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80589e+04    3.77241e+05    9.50478e+05   -5.81526e+04   -7.30740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08127e+04   -5.86243e+06    1.18129e+06   -4.68114e+06   -1.88563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.11044e+02    1.81136e+01    4.85932e-06

           Step           Time
       12025000    24050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12280e+04    6.03092e+04    4.12526e+04    3.56720e+03   -9.60149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82291e+04    3.77460e+05    9.48448e+05   -5.81318e+04   -7.30433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09807e+04   -5.86059e+06    1.17584e+06   -4.68475e+06   -1.88550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11141e+02   -2.10894e+02    2.97970e+01    4.95781e-06

           Step           Time
       12030000    24060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14537e+04    6.05038e+04    4.08455e+04    3.63444e+03   -9.60971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82229e+04    3.77715e+05    9.47671e+05   -5.82117e+04   -7.30571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10200e+04   -5.86246e+06    1.18358e+06   -4.67888e+06   -1.88539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.11474e+02    4.45238e+01    4.93083e-06

           Step           Time
       12035000    24070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18877e+04    6.05258e+04    4.09544e+04    3.70910e+03   -9.70935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81399e+04    3.77781e+05    9.50484e+05   -5.81248e+04   -7.31143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08156e+04   -5.86496e+06    1.18186e+06   -4.68310e+06   -1.88538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.10843e+02    2.22008e+01    4.86720e-06

           Step           Time
       12040000    24080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19490e+04    5.97791e+04    4.08947e+04    3.47898e+03   -9.41842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83759e+04    3.77857e+05    9.46496e+05   -5.81173e+04   -7.30176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09396e+04   -5.85953e+06    1.18311e+06   -4.67642e+06   -1.88534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13065e+02   -2.10789e+02   -5.77528e+00    4.90729e-06

           Step           Time
       12045000    24090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16399e+04    6.03601e+04    4.12148e+04    3.76969e+03   -9.55857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80583e+04    3.76750e+05    9.47977e+05   -5.81233e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14037e+04   -5.86099e+06    1.18553e+06   -4.67546e+06   -1.88530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13706e+02   -2.10832e+02   -1.20523e+01    4.92748e-06

           Step           Time
       12050000    24100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12284e+04    5.96490e+04    4.13348e+04    3.80333e+03   -9.64474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81109e+04    3.77779e+05    9.46519e+05   -5.82019e+04   -7.30588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09085e+04   -5.86439e+06    1.17985e+06   -4.68455e+06   -1.88518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12202e+02   -2.11402e+02   -3.79784e+00    4.84199e-06

           Step           Time
       12055000    24110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22652e+04    6.05348e+04    4.14138e+04    3.72699e+03   -9.91990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82232e+04    3.77156e+05    9.47930e+05   -5.80956e+04   -7.30203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15065e+04   -5.85729e+06    1.18222e+06   -4.67507e+06   -1.88501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10631e+02   -3.46576e+01    5.02443e-06

           Step           Time
       12060000    24120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14028e+04    6.04479e+04    4.12899e+04    3.68118e+03   -9.68841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82636e+04    3.77406e+05    9.47345e+05   -5.81341e+04   -7.30494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13779e+04   -5.86155e+06    1.18324e+06   -4.67830e+06   -1.88494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.10910e+02    2.99472e-01    4.93771e-06

           Step           Time
       12065000    24130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16916e+04    6.05490e+04    4.13010e+04    3.73543e+03   -9.62250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80396e+04    3.77406e+05    9.44502e+05   -5.81109e+04   -7.29881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14801e+04   -5.85784e+06    1.18227e+06   -4.67557e+06   -1.88487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.10742e+02   -2.80672e+01    4.96801e-06

           Step           Time
       12070000    24140.00000

Writing checkpoint, step 12070000 at Tue Sep 19 01:18:49 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22858e+04    6.09224e+04    4.12932e+04    3.68065e+03   -9.69138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80834e+04    3.77144e+05    9.47565e+05   -5.81078e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11113e+04   -5.85565e+06    1.18823e+06   -4.66742e+06   -1.88488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14420e+02   -2.10720e+02   -1.58300e+01    4.90470e-06

           Step           Time
       12075000    24150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17450e+04    6.02065e+04    4.11959e+04    3.65066e+03   -9.53968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82004e+04    3.77120e+05    9.44122e+05   -5.81415e+04   -7.29840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13304e+04   -5.85851e+06    1.18475e+06   -4.67377e+06   -1.88470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13499e+02   -2.10964e+02   -2.70791e+01    4.80882e-06

           Step           Time
       12080000    24160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20279e+04    5.99933e+04    4.11897e+04    3.63883e+03   -9.68144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81800e+04    3.77615e+05    9.48720e+05   -5.81246e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12694e+04   -5.86020e+06    1.18573e+06   -4.67446e+06   -1.88470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13759e+02   -2.10842e+02    7.77114e+00    5.04079e-06

           Step           Time
       12085000    24170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13565e+04    6.09262e+04    4.13112e+04    3.78910e+03   -9.71206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81434e+04    3.76940e+05    9.49105e+05   -5.81956e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12371e+04   -5.85845e+06    1.17974e+06   -4.67871e+06   -1.88458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12174e+02   -2.11356e+02    3.28395e+01    4.95317e-06

           Step           Time
       12090000    24180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15620e+04    6.05796e+04    4.13559e+04    3.74069e+03   -9.64449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82485e+04    3.77112e+05    9.47350e+05   -5.81370e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10306e+04   -5.86044e+06    1.18637e+06   -4.67407e+06   -1.88450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13929e+02   -2.10931e+02    2.01637e+01    4.85180e-06

           Step           Time
       12095000    24190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14065e+04    6.04576e+04    4.11491e+04    3.73410e+03   -9.92754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81792e+04    3.77991e+05    9.53229e+05   -5.81562e+04   -7.30840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13278e+04   -5.85901e+06    1.17955e+06   -4.67945e+06   -1.88436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12124e+02   -2.11071e+02    8.72993e+01    4.78761e-06

           Step           Time
       12100000    24200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19878e+04    6.06864e+04    4.13159e+04    3.54279e+03   -9.56357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81902e+04    3.77310e+05    9.44928e+05   -5.81580e+04   -7.29822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09142e+04   -5.85706e+06    1.18439e+06   -4.67267e+06   -1.88430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.11084e+02   -6.27271e+00    4.90916e-06

           Step           Time
       12105000    24210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16526e+04    5.99840e+04    4.13795e+04    3.55688e+03   -9.57162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81698e+04    3.75952e+05    9.48824e+05   -5.81594e+04   -7.30499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09401e+04   -5.86226e+06    1.17943e+06   -4.68284e+06   -1.88425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12091e+02   -2.11094e+02    1.07727e+00    4.90342e-06

           Step           Time
       12110000    24220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18588e+04    6.05439e+04    4.11168e+04    3.76371e+03   -9.65938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82894e+04    3.76635e+05    9.47822e+05   -5.81506e+04   -7.30220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07413e+04   -5.85924e+06    1.18648e+06   -4.67276e+06   -1.88415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13958e+02   -2.11030e+02   -1.22943e+01    4.83986e-06

           Step           Time
       12115000    24230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14254e+04    5.99767e+04    4.15273e+04    3.79950e+03   -9.79776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81878e+04    3.77043e+05    9.52088e+05   -5.81378e+04   -7.30804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10723e+04   -5.86085e+06    1.18443e+06   -4.67642e+06   -1.88405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.10937e+02    2.89337e+01    4.92365e-06

           Step           Time
       12120000    24240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18139e+04    6.11193e+04    4.12419e+04    3.63434e+03   -9.69600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81399e+04    3.76143e+05    9.47136e+05   -5.81029e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10133e+04   -5.85750e+06    1.18196e+06   -4.67554e+06   -1.88390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.10684e+02   -2.00809e+01    4.83185e-06

           Step           Time
       12125000    24250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18079e+04    6.03428e+04    4.13915e+04    3.81715e+03   -9.64852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82102e+04    3.76997e+05    9.44983e+05   -5.81359e+04   -7.29873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08765e+04   -5.85809e+06    1.18315e+06   -4.67494e+06   -1.88387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.10924e+02   -5.99103e+01    4.82975e-06

           Step           Time
       12130000    24260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16314e+04    5.95403e+04    4.13769e+04    3.74252e+03   -9.75475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82193e+04    3.77324e+05    9.47377e+05   -5.81715e+04   -7.30782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08909e+04   -5.86564e+06    1.18438e+06   -4.68127e+06   -1.88384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11182e+02   -4.19602e+01    4.83753e-06

           Step           Time
       12135000    24270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18838e+04    6.00565e+04    4.12221e+04    3.60610e+03   -9.78777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82817e+04    3.77035e+05    9.54409e+05   -5.82099e+04   -7.31528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07683e+04   -5.86601e+06    1.18295e+06   -4.68306e+06   -1.88375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.11460e+02    7.43731e+01    4.91894e-06

           Step           Time
       12140000    24280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17358e+04    6.02948e+04    4.12876e+04    3.56663e+03   -9.69894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80960e+04    3.76345e+05    9.46511e+05   -5.81664e+04   -7.30025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09583e+04   -5.85932e+06    1.18159e+06   -4.67773e+06   -1.88364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.11144e+02    2.53949e+00    4.82732e-06

           Step           Time
       12145000    24290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14223e+04    6.10376e+04    4.09655e+04    3.62741e+03   -9.81200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82397e+04    3.77551e+05    9.48284e+05   -5.81753e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10724e+04   -5.86034e+06    1.18396e+06   -4.67639e+06   -1.88351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.11209e+02    1.50658e+01    4.85289e-06

           Step           Time
       12150000    24300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17035e+04    6.03212e+04    4.10464e+04    3.82434e+03   -9.66713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80874e+04    3.76695e+05    9.47565e+05   -5.81863e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12664e+04   -5.86064e+06    1.18266e+06   -4.67798e+06   -1.88343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.11289e+02   -9.37434e+00    4.85224e-06

           Step           Time
       12155000    24310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19292e+04    6.09590e+04    4.13277e+04    3.47184e+03   -9.77965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80357e+04    3.76212e+05    9.49966e+05   -5.81976e+04   -7.30317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07993e+04   -5.85844e+06    1.18384e+06   -4.67461e+06   -1.88337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.11371e+02    4.63714e+01    4.75199e-06

           Step           Time
       12160000    24320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15932e+04    6.05780e+04    4.12412e+04    3.62684e+03   -9.66220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83657e+04    3.76920e+05    9.44766e+05   -5.81113e+04   -7.29869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10709e+04   -5.85830e+06    1.18544e+06   -4.67286e+06   -1.88337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.10745e+02   -2.19950e+01    4.87481e-06

           Step           Time
       12165000    24330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19287e+04    6.01450e+04    4.12227e+04    3.73613e+03   -9.83227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82060e+04    3.76702e+05    9.43351e+05   -5.82317e+04   -7.29709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07671e+04   -5.85910e+06    1.18197e+06   -4.67712e+06   -1.88322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12765e+02   -2.11618e+02   -5.16730e+01    4.83112e-06

           Step           Time
       12170000    24340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12828e+04    6.04308e+04    4.13271e+04    3.67515e+03   -9.82110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82829e+04    3.78447e+05    9.46759e+05   -5.80697e+04   -7.29944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11958e+04   -5.85593e+06    1.18798e+06   -4.66794e+06   -1.88328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14356e+02   -2.10444e+02   -3.30134e+00    4.83765e-06

           Step           Time
       12175000    24350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15667e+04    5.99268e+04    4.08172e+04    3.59390e+03   -9.77579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80443e+04    3.77580e+05    9.43599e+05   -5.81596e+04   -7.30231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09978e+04   -5.86412e+06    1.17946e+06   -4.68466e+06   -1.88313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12099e+02   -2.11096e+02   -7.58999e+01    4.85214e-06

           Step           Time
       12180000    24360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16636e+04    5.97201e+04    4.09061e+04    3.71845e+03   -9.74308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79771e+04    3.77238e+05    9.44190e+05   -5.81417e+04   -7.30039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09459e+04   -5.86191e+06    1.18242e+06   -4.67949e+06   -1.88304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.10966e+02   -2.66260e+01    4.85901e-06

           Step           Time
       12185000    24370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13862e+04    6.07202e+04    4.11874e+04    3.60261e+03   -9.75772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82476e+04    3.77292e+05    9.47486e+05   -5.82040e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09866e+04   -5.86093e+06    1.18377e+06   -4.67716e+06   -1.88294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11417e+02    2.89037e+01    4.88497e-06

           Step           Time
       12190000    24380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16397e+04    6.03472e+04    4.10889e+04    3.74490e+03   -9.78039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81521e+04    3.77354e+05    9.50652e+05   -5.81600e+04   -7.30847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11120e+04   -5.86232e+06    1.19006e+06   -4.67226e+06   -1.88288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14904e+02   -2.11098e+02    2.13266e+01    5.02112e-06

           Step           Time
       12195000    24390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18499e+04    6.00607e+04    4.11553e+04    3.67596e+03   -9.57709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81458e+04    3.77790e+05    9.47668e+05   -5.81365e+04   -7.30648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11430e+04   -5.86270e+06    1.18455e+06   -4.67816e+06   -1.88273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.10928e+02   -2.39294e+01    4.84657e-06

           Step           Time
       12200000    24400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13798e+04    6.04234e+04    4.13287e+04    3.67665e+03   -9.75344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82595e+04    3.77092e+05    9.48459e+05   -5.81495e+04   -7.30141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15995e+04   -5.85709e+06    1.18446e+06   -4.67263e+06   -1.88266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13424e+02   -2.11022e+02    1.70612e+01    4.92713e-06

           Step           Time
       12205000    24410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14629e+04    6.05000e+04    4.11388e+04    3.73707e+03   -9.61398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81207e+04    3.77783e+05    9.49975e+05   -5.81458e+04   -7.30565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10176e+04   -5.85968e+06    1.18415e+06   -4.67553e+06   -1.88260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.10995e+02    2.45053e+01    4.91417e-06

           Step           Time
       12210000    24420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19434e+04    6.00127e+04    4.14762e+04    3.83927e+03   -9.85785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81297e+04    3.77375e+05    9.48436e+05   -5.81036e+04   -7.30646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11511e+04   -5.86206e+06    1.18154e+06   -4.68052e+06   -1.88250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12650e+02   -2.10690e+02   -5.60451e+01    4.82873e-06

           Step           Time
       12215000    24430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18161e+04    6.01698e+04    4.14896e+04    3.64678e+03   -9.74606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81979e+04    3.77374e+05    9.51843e+05   -5.80815e+04   -7.31083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10676e+04   -5.86305e+06    1.18185e+06   -4.68120e+06   -1.88243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.10530e+02    1.14313e+01    4.93904e-06

           Step           Time
       12220000    24440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16360e+04    6.06110e+04    4.13902e+04    3.69920e+03   -9.94513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81359e+04    3.77184e+05    9.46923e+05   -5.80937e+04   -7.30088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12569e+04   -5.85808e+06    1.18628e+06   -4.67180e+06   -1.88239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13905e+02   -2.10618e+02   -1.46404e+01    4.89410e-06

           Step           Time
       12225000    24450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20152e+04    6.00783e+04    4.13146e+04    3.57644e+03   -9.82612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82798e+04    3.77235e+05    9.45239e+05   -5.82640e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07191e+04   -5.86354e+06    1.18324e+06   -4.68030e+06   -1.88232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.11853e+02   -2.35815e+01    4.87996e-06

           Step           Time
       12230000    24460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17292e+04    6.06121e+04    4.15199e+04    3.72628e+03   -9.64545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80387e+04    3.76184e+05    9.45306e+05   -5.81401e+04   -7.29550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09915e+04   -5.85517e+06    1.18557e+06   -4.66961e+06   -1.88228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13716e+02   -2.10954e+02   -3.81119e-01    4.88801e-06

           Step           Time
       12235000    24470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19978e+04    6.06047e+04    4.11485e+04    3.64791e+03   -9.89829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81727e+04    3.77254e+05    9.44711e+05   -5.81150e+04   -7.29910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10271e+04   -5.85855e+06    1.18582e+06   -4.67273e+06   -1.88205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13782e+02   -2.10772e+02   -4.31487e+01    4.75320e-06

Writing checkpoint, step 12235600 at Tue Sep 19 01:33:49 2023


           Step           Time
       12240000    24480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17790e+04    6.03170e+04    4.11948e+04    3.81719e+03   -9.70814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82325e+04    3.76342e+05    9.44179e+05   -5.81074e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07729e+04   -5.86146e+06    1.18266e+06   -4.67880e+06   -1.88196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.10717e+02   -4.23179e+01    4.80632e-06

           Step           Time
       12245000    24490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17666e+04    6.02028e+04    4.12853e+04    3.86057e+03   -9.76645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81857e+04    3.76516e+05    9.51064e+05   -5.80622e+04   -7.30605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12277e+04   -5.85977e+06    1.18023e+06   -4.67953e+06   -1.88194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12304e+02   -2.10390e+02    2.73309e+01    4.81245e-06

           Step           Time
       12250000    24500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18577e+04    6.03609e+04    4.14317e+04    3.61153e+03   -9.92139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82676e+04    3.76489e+05    9.48303e+05   -5.81789e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10652e+04   -5.86019e+06    1.18175e+06   -4.67844e+06   -1.88184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12705e+02   -2.11235e+02   -2.26579e+00    4.86916e-06

           Step           Time
       12255000    24510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17313e+04    5.97758e+04    4.12816e+04    3.76085e+03   -9.74040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81468e+04    3.77373e+05    9.46996e+05   -5.82011e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08136e+04   -5.85994e+06    1.18256e+06   -4.67737e+06   -1.88186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11396e+02   -3.06892e+00    4.91480e-06

           Step           Time
       12260000    24520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20522e+04    5.95713e+04    4.15050e+04    3.73693e+03   -9.70850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79582e+04    3.76049e+05    9.46201e+05   -5.81668e+04   -7.30392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10341e+04   -5.86369e+06    1.17841e+06   -4.68529e+06   -1.88175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11821e+02   -2.11148e+02   -4.68076e+01    4.80362e-06

           Step           Time
       12265000    24530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14843e+04    5.93951e+04    4.10535e+04    3.80118e+03   -9.81306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85463e+04    3.77685e+05    9.46146e+05   -5.81613e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11008e+04   -5.86250e+06    1.17910e+06   -4.68341e+06   -1.88169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12003e+02   -2.11107e+02   -1.51931e+01    4.87486e-06

           Step           Time
       12270000    24540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16054e+04    6.04143e+04    4.13803e+04    3.50196e+03   -9.74481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82727e+04    3.76814e+05    9.44227e+05   -5.81416e+04   -7.29796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10812e+04   -5.85855e+06    1.18129e+06   -4.67726e+06   -1.88159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.10965e+02   -2.89244e+01    4.79349e-06

           Step           Time
       12275000    24550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15214e+04    6.01985e+04    4.09974e+04    3.65140e+03   -9.51475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83574e+04    3.76883e+05    9.47501e+05   -5.81343e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09062e+04   -5.86278e+06    1.18280e+06   -4.67999e+06   -1.88144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12983e+02   -2.10912e+02    2.87130e+01    4.74336e-06

           Step           Time
       12280000    24560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17723e+04    6.01247e+04    4.12727e+04    3.66666e+03   -9.86112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80673e+04    3.77174e+05    9.48297e+05   -5.81994e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10692e+04   -5.86384e+06    1.18185e+06   -4.68199e+06   -1.88140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.11384e+02    2.57833e+01    4.80469e-06

           Step           Time
       12285000    24570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14955e+04    6.01107e+04    4.10253e+04    3.59132e+03   -9.60853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83439e+04    3.77278e+05    9.43130e+05   -5.81451e+04   -7.30075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08129e+04   -5.86271e+06    1.18273e+06   -4.67999e+06   -1.88137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.10990e+02   -3.49176e+01    4.83826e-06

           Step           Time
       12290000    24580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19618e+04    6.09037e+04    4.11309e+04    3.69122e+03   -9.49928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82362e+04    3.76724e+05    9.48387e+05   -5.81856e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07814e+04   -5.85773e+06    1.18432e+06   -4.67342e+06   -1.88119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.11284e+02    3.84743e+01    4.74988e-06

           Step           Time
       12295000    24590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14329e+04    6.02133e+04    4.12114e+04    3.70448e+03   -9.75716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82774e+04    3.76858e+05    9.47770e+05   -5.81461e+04   -7.30764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08762e+04   -5.86520e+06    1.18391e+06   -4.68129e+06   -1.88117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.10997e+02    1.11581e+01    4.82263e-06

           Step           Time
       12300000    24600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16412e+04    6.01029e+04    4.07769e+04    3.63144e+03   -9.60008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85128e+04    3.76366e+05    9.49401e+05   -5.80978e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13077e+04   -5.86136e+06    1.18427e+06   -4.67709e+06   -1.88110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.10647e+02    1.88856e+01    4.88406e-06

           Step           Time
       12305000    24610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23499e+04    6.10720e+04    4.08624e+04    3.66456e+03   -9.65302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81843e+04    3.76084e+05    9.45436e+05   -5.81549e+04   -7.29849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09877e+04   -5.85766e+06    1.18337e+06   -4.67429e+06   -1.88089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.11062e+02   -3.70701e+01    4.69724e-06

           Step           Time
       12310000    24620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17271e+04    6.03398e+04    4.09304e+04    3.59566e+03   -9.58304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82999e+04    3.75649e+05    9.46979e+05   -5.82024e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10231e+04   -5.86302e+06    1.18281e+06   -4.68021e+06   -1.88091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.11406e+02   -1.45383e+01    4.86580e-06

           Step           Time
       12315000    24630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19458e+04    5.98807e+04    4.13372e+04    3.77793e+03   -9.81700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82756e+04    3.76256e+05    9.44497e+05   -5.81816e+04   -7.30303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06076e+04   -5.86445e+06    1.18364e+06   -4.68081e+06   -1.88079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.11255e+02   -6.55952e+01    4.79286e-06

           Step           Time
       12320000    24640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16649e+04    6.01222e+04    4.10338e+04    3.61017e+03   -9.52961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84192e+04    3.76679e+05    9.49754e+05   -5.81101e+04   -7.30189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10596e+04   -5.85719e+06    1.18486e+06   -4.67233e+06   -1.88074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.10736e+02    3.33098e+01    4.84489e-06

           Step           Time
       12325000    24650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19208e+04    5.97157e+04    4.09209e+04    3.70890e+03   -9.67995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82294e+04    3.76303e+05    9.50828e+05   -5.81390e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11690e+04   -5.86276e+06    1.18543e+06   -4.67733e+06   -1.88068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13679e+02   -2.10946e+02    3.64512e+01    4.88967e-06

           Step           Time
       12330000    24660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15155e+04    6.02329e+04    4.07298e+04    3.56327e+03   -9.55600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82932e+04    3.77065e+05    9.55222e+05   -5.81911e+04   -7.31564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09804e+04   -5.86579e+06    1.18291e+06   -4.68288e+06   -1.88057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.11324e+02    1.12100e+02    4.94152e-06

           Step           Time
       12335000    24670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15210e+04    6.01739e+04    4.10607e+04    3.73764e+03   -9.60977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83922e+04    3.76157e+05    9.49877e+05   -5.81785e+04   -7.30682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09699e+04   -5.86272e+06    1.18057e+06   -4.68215e+06   -1.88049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12393e+02   -2.11232e+02    5.41679e+01    4.81108e-06

           Step           Time
       12340000    24680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11121e+04    6.04883e+04    4.08548e+04    3.80114e+03   -9.60000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81989e+04    3.76477e+05    9.51893e+05   -5.81567e+04   -7.30743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11075e+04   -5.86125e+06    1.18242e+06   -4.67883e+06   -1.88032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.11074e+02    1.00271e+02    4.90286e-06

           Step           Time
       12345000    24690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15319e+04    6.02973e+04    4.11169e+04    3.70712e+03   -9.52025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83318e+04    3.76417e+05    9.46425e+05   -5.81393e+04   -7.29874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09683e+04   -5.85761e+06    1.18246e+06   -4.67515e+06   -1.88031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.10948e+02    1.67420e+01    4.84077e-06

           Step           Time
       12350000    24700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16733e+04    6.05464e+04    4.14544e+04    3.70714e+03   -9.56255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82561e+04    3.75796e+05    9.54290e+05   -5.82192e+04   -7.30933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15323e+04   -5.85985e+06    1.18323e+06   -4.67662e+06   -1.88018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.11528e+02    1.19333e+02    4.81315e-06

           Step           Time
       12355000    24710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14714e+04    6.04197e+04    4.10423e+04    3.67122e+03   -9.81977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82924e+04    3.76395e+05    9.50045e+05   -5.82308e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09860e+04   -5.86152e+06    1.17998e+06   -4.68154e+06   -1.88004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12237e+02   -2.11612e+02    4.16590e+01    4.83265e-06

           Step           Time
       12360000    24720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15964e+04    6.05727e+04    4.12724e+04    3.74708e+03   -9.85553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81649e+04    3.76399e+05    9.46506e+05   -5.81397e+04   -7.30026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11750e+04   -5.85882e+06    1.18392e+06   -4.67490e+06   -1.88009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.10951e+02   -3.99764e-01    4.89950e-06

           Step           Time
       12365000    24730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16637e+04    6.00476e+04    4.12240e+04    3.80512e+03   -9.56796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80779e+04    3.77041e+05    9.47945e+05   -5.81012e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10000e+04   -5.85882e+06    1.18625e+06   -4.67257e+06   -1.88001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13896e+02   -2.10672e+02   -1.29017e+01    4.86289e-06

           Step           Time
       12370000    24740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17448e+04    6.07416e+04    4.12709e+04    3.67739e+03   -9.58900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82053e+04    3.76727e+05    9.49348e+05   -5.81552e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09530e+04   -5.85764e+06    1.18413e+06   -4.67351e+06   -1.87992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.11064e+02    2.40048e+01    4.79513e-06

           Step           Time
       12375000    24750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19748e+04    6.04875e+04    4.13159e+04    3.73835e+03   -9.72194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80162e+04    3.76345e+05    9.45835e+05   -5.81576e+04   -7.29740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10738e+04   -5.85649e+06    1.18096e+06   -4.67554e+06   -1.87982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.11081e+02   -1.87270e+01    4.87082e-06

           Step           Time
       12380000    24760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18525e+04    5.97375e+04    4.11680e+04    3.64562e+03   -9.68982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81261e+04    3.77055e+05    9.50809e+05   -5.82204e+04   -7.31019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11148e+04   -5.86459e+06    1.18158e+06   -4.68300e+06   -1.87978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.11537e+02    1.70071e+01    4.88324e-06

           Step           Time
       12385000    24770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15957e+04    6.13163e+04    4.09539e+04    3.82125e+03   -9.60093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83113e+04    3.76621e+05    9.52600e+05   -5.81591e+04   -7.30966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08255e+04   -5.86137e+06    1.18609e+06   -4.67528e+06   -1.87967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.11091e+02    7.34654e+01    4.89869e-06

           Step           Time
       12390000    24780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19749e+04    6.07877e+04    4.06427e+04    3.62088e+03   -9.74461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80835e+04    3.75661e+05    9.47038e+05   -5.81117e+04   -7.30159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11465e+04   -5.86049e+06    1.17891e+06   -4.68159e+06   -1.87951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11953e+02   -2.10748e+02   -4.84555e+01    4.85232e-06

           Step           Time
       12395000    24790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19973e+04    6.00239e+04    4.11953e+04    3.74577e+03   -9.69144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82082e+04    3.76686e+05    9.47759e+05   -5.82045e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09218e+04   -5.86159e+06    1.18431e+06   -4.67727e+06   -1.87959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.11421e+02    1.08362e+01    4.93505e-06

Writing checkpoint, step 12398500 at Tue Sep 19 01:48:49 2023


           Step           Time
       12400000    24800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15760e+04    6.03651e+04    4.09154e+04    3.75998e+03   -9.64956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82033e+04    3.76717e+05    9.49434e+05   -5.81656e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14127e+04   -5.86012e+06    1.18052e+06   -4.67959e+06   -1.87944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12381e+02   -2.11139e+02    2.98632e+01    4.89650e-06

           Step           Time
       12405000    24810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13931e+04    6.00340e+04    4.15260e+04    3.69810e+03   -9.63508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81303e+04    3.77150e+05    9.44168e+05   -5.81322e+04   -7.29945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09134e+04   -5.86021e+06    1.18390e+06   -4.67631e+06   -1.87946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.10897e+02   -3.99744e+01    4.78404e-06

           Step           Time
       12410000    24820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17468e+04    6.05112e+04    4.10137e+04    3.57704e+03   -9.60776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81264e+04    3.76079e+05    9.48208e+05   -5.81967e+04   -7.29964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11913e+04   -5.85699e+06    1.18144e+06   -4.67555e+06   -1.87928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.11364e+02   -8.94344e+00    4.82569e-06

           Step           Time
       12415000    24830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15956e+04    6.01475e+04    4.10246e+04    3.67411e+03   -9.49505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80950e+04    3.77326e+05    9.49992e+05   -5.81521e+04   -7.30445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10818e+04   -5.85916e+06    1.18560e+06   -4.67355e+06   -1.87926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13725e+02   -2.11041e+02    4.13726e+01    4.88527e-06

           Step           Time
       12420000    24840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15896e+04    6.03881e+04    4.13054e+04    3.66265e+03   -9.46056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80536e+04    3.76944e+05    9.44011e+05   -5.81206e+04   -7.30144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09799e+04   -5.86209e+06    1.18405e+06   -4.67804e+06   -1.87917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.10813e+02   -8.68713e+01    4.82920e-06

           Step           Time
       12425000    24850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13802e+04    6.00405e+04    4.11151e+04    3.73200e+03   -9.58103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81509e+04    3.76944e+05    9.42662e+05   -5.80885e+04   -7.29363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11673e+04   -5.85611e+06    1.17997e+06   -4.67614e+06   -1.87911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12234e+02   -2.10580e+02   -4.74461e+01    4.90844e-06

           Step           Time
       12430000    24860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15918e+04    6.00016e+04    4.08581e+04    3.70851e+03   -9.35352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80518e+04    3.77111e+05    9.45164e+05   -5.81338e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15988e+04   -5.85968e+06    1.17998e+06   -4.67970e+06   -1.87903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12238e+02   -2.10908e+02   -5.00101e+01    4.81391e-06

           Step           Time
       12435000    24870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21131e+04    6.01742e+04    4.09483e+04    3.66323e+03   -9.52036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81916e+04    3.76515e+05    9.45890e+05   -5.80258e+04   -7.29485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13470e+04   -5.85356e+06    1.18149e+06   -4.67206e+06   -1.87892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.10127e+02   -3.61733e+01    4.80552e-06

           Step           Time
       12440000    24880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18324e+04    5.95528e+04    4.13511e+04    3.67255e+03   -9.70987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80848e+04    3.77232e+05    9.43854e+05   -5.80783e+04   -7.29752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09749e+04   -5.85875e+06    1.18129e+06   -4.67746e+06   -1.87896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.10506e+02   -6.60145e+01    4.85294e-06

           Step           Time
       12445000    24890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18693e+04    6.02225e+04    4.12525e+04    3.80028e+03   -9.60744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80885e+04    3.76813e+05    9.52815e+05   -5.81417e+04   -7.30745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10088e+04   -5.85933e+06    1.18243e+06   -4.67690e+06   -1.87880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.10966e+02    2.94780e+01    4.70758e-06

           Step           Time
       12450000    24900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18011e+04    6.03955e+04    4.14924e+04    3.72326e+03   -9.58873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83023e+04    3.77438e+05    9.46024e+05   -5.81072e+04   -7.29951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11318e+04   -5.85690e+06    1.18323e+06   -4.67367e+06   -1.87874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.10716e+02   -2.30353e+00    4.81109e-06

           Step           Time
       12455000    24910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20878e+04    5.98456e+04    4.12740e+04    3.80407e+03   -9.85561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80383e+04    3.77338e+05    9.41698e+05   -5.81202e+04   -7.29262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09025e+04   -5.85561e+06    1.18379e+06   -4.67182e+06   -1.87872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.10810e+02   -4.84728e+01    4.89814e-06

           Step           Time
       12460000    24920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19595e+04    6.04620e+04    4.12355e+04    3.66486e+03   -9.59034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82230e+04    3.76926e+05    9.51410e+05   -5.81612e+04   -7.30538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07145e+04   -5.85854e+06    1.18013e+06   -4.67841e+06   -1.87852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12276e+02   -2.11107e+02    3.82634e+01    4.82133e-06

           Step           Time
       12465000    24930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18332e+04    6.06721e+04    4.08585e+04    3.63566e+03   -9.78812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81738e+04    3.76054e+05    9.49728e+05   -5.81964e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07452e+04   -5.86140e+06    1.18598e+06   -4.67543e+06   -1.87848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13824e+02   -2.11362e+02    5.45732e+01    4.91682e-06

           Step           Time
       12470000    24940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16469e+04    6.04901e+04    4.08578e+04    3.72455e+03   -9.65468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81262e+04    3.76966e+05    9.49108e+05   -5.81531e+04   -7.30486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10098e+04   -5.86073e+06    1.18257e+06   -4.67816e+06   -1.87842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.11048e+02    6.00123e+00    4.84359e-06

           Step           Time
       12475000    24950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17390e+04    6.01758e+04    4.12220e+04    3.77168e+03   -9.58091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81453e+04    3.76677e+05    9.49066e+05   -5.80941e+04   -7.30673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07022e+04   -5.86291e+06    1.18354e+06   -4.67937e+06   -1.87836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.10621e+02   -4.32713e+01    4.79464e-06

           Step           Time
       12480000    24960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15794e+04    5.96296e+04    4.11309e+04    3.74628e+03   -9.55407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81187e+04    3.77071e+05    9.52109e+05   -5.81322e+04   -7.30602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10970e+04   -5.85922e+06    1.18049e+06   -4.67873e+06   -1.87823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12373e+02   -2.10897e+02    4.78095e+01    4.88343e-06

           Step           Time
       12485000    24970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14536e+04    6.03451e+04    4.10617e+04    3.73541e+03   -9.73420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81644e+04    3.77363e+05    9.49262e+05   -5.81593e+04   -7.30647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10434e+04   -5.86193e+06    1.17993e+06   -4.68200e+06   -1.87812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12225e+02   -2.11093e+02    8.65856e+00    4.88976e-06

           Step           Time
       12490000    24980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19631e+04    6.00675e+04    4.11890e+04    3.69919e+03   -9.72705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81283e+04    3.77451e+05    9.46556e+05   -5.80632e+04   -7.30162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13471e+04   -5.85901e+06    1.18414e+06   -4.67487e+06   -1.87810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.10397e+02   -2.33058e+01    4.83248e-06

           Step           Time
       12495000    24990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13797e+04    6.06901e+04    4.12115e+04    3.64927e+03   -9.80888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82532e+04    3.78357e+05    9.44463e+05   -5.81685e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09865e+04   -5.85893e+06    1.18111e+06   -4.67782e+06   -1.87799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.11160e+02   -1.19459e+00    4.81173e-06

           Step           Time
       12500000    25000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20511e+04    5.99707e+04    4.13675e+04    3.70055e+03   -9.65025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83144e+04    3.76606e+05    9.46964e+05   -5.81998e+04   -7.29766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09443e+04   -5.85559e+06    1.18561e+06   -4.66998e+06   -1.87796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13727e+02   -2.11387e+02    1.82766e+01    4.93932e-06

           Step           Time
       12505000    25010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17478e+04    5.98139e+04    4.12006e+04    3.66945e+03   -9.57735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81221e+04    3.77475e+05    9.47814e+05   -5.81623e+04   -7.30325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09544e+04   -5.86019e+06    1.18445e+06   -4.67574e+06   -1.87790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.11115e+02    2.41258e+00    4.81953e-06

           Step           Time
       12510000    25020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19808e+04    6.04410e+04    4.10350e+04    3.72595e+03   -9.83831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80286e+04    3.76753e+05    9.46063e+05   -5.81279e+04   -7.29568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12122e+04   -5.85441e+06    1.18021e+06   -4.67420e+06   -1.87771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.10866e+02   -4.25067e+00    4.70059e-06

           Step           Time
       12515000    25030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13877e+04    6.04363e+04    4.12485e+04    3.64916e+03   -9.61122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85240e+04    3.77410e+05    9.49001e+05   -5.81575e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09683e+04   -5.85965e+06    1.18595e+06   -4.67370e+06   -1.87774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.11080e+02    6.55774e+01    4.93438e-06

           Step           Time
       12520000    25040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17625e+04    6.07299e+04    4.08410e+04    3.55576e+03   -9.49920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83738e+04    3.77916e+05    9.50700e+05   -5.81891e+04   -7.31150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09760e+04   -5.86434e+06    1.18545e+06   -4.67888e+06   -1.87757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13686e+02   -2.11309e+02    3.37110e+01    4.78585e-06

           Step           Time
       12525000    25050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21880e+04    5.97199e+04    4.11099e+04    3.80089e+03   -9.63510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83142e+04    3.76850e+05    9.50058e+05   -5.82088e+04   -7.31016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10510e+04   -5.86491e+06    1.18342e+06   -4.68149e+06   -1.87756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.11452e+02    2.02241e+01    4.83789e-06

           Step           Time
       12530000    25060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15713e+04    6.06170e+04    4.10079e+04    3.60933e+03   -9.53131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81577e+04    3.78119e+05    9.50887e+05   -5.81478e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09751e+04   -5.86050e+06    1.18237e+06   -4.67813e+06   -1.87747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.11010e+02    3.77491e+01    4.73954e-06

           Step           Time
       12535000    25070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13479e+04    5.98207e+04    4.11954e+04    3.69608e+03   -9.56034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81059e+04    3.77758e+05    9.47309e+05   -5.80700e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12244e+04   -5.86167e+06    1.18299e+06   -4.67868e+06   -1.87737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.10446e+02   -8.38792e+00    4.82169e-06

           Step           Time
       12540000    25080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16389e+04    6.05454e+04    4.14609e+04    3.62204e+03   -9.81070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80906e+04    3.77565e+05    9.48462e+05   -5.82220e+04   -7.30595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11611e+04   -5.86143e+06    1.18195e+06   -4.67948e+06   -1.87731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.11548e+02    2.02655e+01    4.80290e-06

           Step           Time
       12545000    25090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18752e+04    6.02542e+04    4.10268e+04    3.56541e+03   -9.73388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82594e+04    3.77553e+05    9.46391e+05   -5.81448e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12562e+04   -5.86184e+06    1.18448e+06   -4.67735e+06   -1.87724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.10988e+02   -1.28880e+01    4.82574e-06

           Step           Time
       12550000    25100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16824e+04    6.02472e+04    4.07795e+04    3.61180e+03   -9.76930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82125e+04    3.77570e+05    9.50701e+05   -5.81761e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09881e+04   -5.86240e+06    1.18242e+06   -4.67997e+06   -1.87715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.11215e+02    1.11646e+01    4.72359e-06

           Step           Time
       12555000    25110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17488e+04    6.05025e+04    4.11849e+04    3.73927e+03   -9.82532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82118e+04    3.77482e+05    9.48308e+05   -5.81416e+04   -7.31078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10054e+04   -5.86657e+06    1.18421e+06   -4.68236e+06   -1.87713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13358e+02   -2.10965e+02   -1.68740e+01    4.79255e-06

           Step           Time
       12560000    25120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15790e+04    6.00630e+04    4.09310e+04    3.64306e+03   -9.58242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83902e+04    3.77391e+05    9.49169e+05   -5.80805e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14043e+04   -5.85942e+06    1.18030e+06   -4.67912e+06   -1.87707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12321e+02   -2.10522e+02    1.60111e+01    4.74904e-06

Writing checkpoint, step 12563800 at Tue Sep 19 02:03:49 2023


           Step           Time
       12565000    25130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20745e+04    6.02252e+04    4.13723e+04    3.79983e+03   -9.72577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82239e+04    3.77707e+05    9.49629e+05   -5.81624e+04   -7.30188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16669e+04   -5.85507e+06    1.18332e+06   -4.67175e+06   -1.87690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.11116e+02    3.35386e+01    4.88394e-06

           Step           Time
       12570000    25140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13868e+04    6.02832e+04    4.11246e+04    3.62037e+03   -9.61731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81291e+04    3.78066e+05    9.43469e+05   -5.81505e+04   -7.29895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10764e+04   -5.85956e+06    1.18456e+06   -4.67500e+06   -1.87700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13450e+02   -2.11030e+02   -2.94067e+01    4.83747e-06

           Step           Time
       12575000    25150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15624e+04    6.06679e+04    4.09791e+04    3.72548e+03   -9.44441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79419e+04    3.76968e+05    9.52357e+05   -5.81537e+04   -7.31044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10716e+04   -5.86277e+06    1.18136e+06   -4.68140e+06   -1.87684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.11052e+02    3.83382e+01    4.81093e-06

           Step           Time
       12580000    25160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20708e+04    6.01843e+04    4.10404e+04    3.78531e+03   -9.59459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79861e+04    3.76886e+05    9.45355e+05   -5.81832e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08528e+04   -5.86464e+06    1.18151e+06   -4.68314e+06   -1.87678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.11267e+02   -3.39410e+01    4.83160e-06

           Step           Time
       12585000    25170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16196e+04    6.05399e+04    4.16238e+04    3.65012e+03   -9.90199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82436e+04    3.77711e+05    9.50555e+05   -5.81652e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11865e+04   -5.85957e+06    1.18333e+06   -4.67624e+06   -1.87672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.11136e+02    6.08961e+01    4.88960e-06

           Step           Time
       12590000    25180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18411e+04    5.99797e+04    4.12840e+04    3.85518e+03   -9.71317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82821e+04    3.76839e+05    9.47068e+05   -5.81301e+04   -7.30180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14902e+04   -5.85901e+06    1.18644e+06   -4.67257e+06   -1.87666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13946e+02   -2.10881e+02    2.67740e+01    4.84391e-06

           Step           Time
       12595000    25190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19438e+04    5.99386e+04    4.13913e+04    3.62154e+03   -9.76433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82233e+04    3.78104e+05    9.47948e+05   -5.82413e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08891e+04   -5.85949e+06    1.18141e+06   -4.67808e+06   -1.87658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.11688e+02    3.39131e+01    4.78858e-06

           Step           Time
       12600000    25200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15470e+04    6.03993e+04    4.12300e+04    3.72125e+03   -9.83247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82563e+04    3.77397e+05    9.49549e+05   -5.81311e+04   -7.30670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11033e+04   -5.86146e+06    1.18540e+06   -4.67607e+06   -1.87657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.10889e+02    1.26141e+01    4.94921e-06

           Step           Time
       12605000    25210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18393e+04    6.00659e+04    4.13528e+04    3.62224e+03   -9.76921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85923e+04    3.78174e+05    9.47768e+05   -5.80814e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09256e+04   -5.86128e+06    1.18323e+06   -4.67805e+06   -1.87643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.10529e+02   -8.55414e+00    4.82341e-06

           Step           Time
       12610000    25220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15765e+04    6.03262e+04    4.09893e+04    3.78443e+03   -9.93217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81168e+04    3.76802e+05    9.46830e+05   -5.81805e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11683e+04   -5.86006e+06    1.18280e+06   -4.67726e+06   -1.87639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11247e+02   -5.94898e+00    4.89522e-06

           Step           Time
       12615000    25230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17086e+04    5.98033e+04    4.12859e+04    3.64142e+03   -9.78338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84069e+04    3.77673e+05    9.42286e+05   -5.81019e+04   -7.29510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12096e+04   -5.85697e+06    1.18286e+06   -4.67412e+06   -1.87632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.10677e+02   -5.28672e+01    4.91217e-06

           Step           Time
       12620000    25240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16246e+04    6.01853e+04    4.09091e+04    3.56909e+03   -9.86951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80946e+04    3.77941e+05    9.50518e+05   -5.81521e+04   -7.30783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09472e+04   -5.86207e+06    1.18492e+06   -4.67715e+06   -1.87626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13545e+02   -2.11041e+02    5.21821e+01    4.90175e-06

           Step           Time
       12625000    25250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12998e+04    6.05804e+04    4.15170e+04    3.79057e+03   -9.71003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82676e+04    3.77634e+05    9.43740e+05   -5.81107e+04   -7.29718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12045e+04   -5.85697e+06    1.18253e+06   -4.67444e+06   -1.87614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.10741e+02   -4.70119e-01    4.84723e-06

           Step           Time
       12630000    25260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19610e+04    6.01267e+04    4.12082e+04    3.74312e+03   -9.66990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82150e+04    3.77405e+05    9.48820e+05   -5.81848e+04   -7.30811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10009e+04   -5.86348e+06    1.18337e+06   -4.68011e+06   -1.87610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.11278e+02    1.86905e+01    4.80965e-06

           Step           Time
       12635000    25270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18430e+04    5.98342e+04    4.11229e+04    3.75134e+03   -9.56468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81274e+04    3.77093e+05    9.51224e+05   -5.81994e+04   -7.31249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10878e+04   -5.86617e+06    1.18339e+06   -4.68279e+06   -1.87610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.11384e+02    2.91918e+01    4.87287e-06

           Step           Time
       12640000    25280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17489e+04    5.99808e+04    4.10470e+04    3.71189e+03   -9.65865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84160e+04    3.77566e+05    9.48902e+05   -5.81009e+04   -7.30554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09564e+04   -5.86097e+06    1.18115e+06   -4.67982e+06   -1.87593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.10670e+02    3.74162e+01    4.81348e-06

           Step           Time
       12645000    25290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15206e+04    6.02248e+04    4.10288e+04    3.73240e+03   -9.80201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81815e+04    3.77106e+05    9.48883e+05   -5.81074e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10532e+04   -5.86136e+06    1.18073e+06   -4.68063e+06   -1.87578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.10717e+02    2.26525e+01    4.89318e-06

           Step           Time
       12650000    25300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14470e+04    6.01094e+04    4.12289e+04    3.71173e+03   -9.87383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81560e+04    3.76719e+05    9.51272e+05   -5.81339e+04   -7.31378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13290e+04   -5.86781e+06    1.18232e+06   -4.68549e+06   -1.87578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.10909e+02   -2.09635e+01    4.82944e-06

           Step           Time
       12655000    25310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12837e+04    6.02657e+04    4.10345e+04    3.62855e+03   -9.94637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83071e+04    3.77727e+05    9.53558e+05   -5.81829e+04   -7.31437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13699e+04   -5.86532e+06    1.18300e+06   -4.68232e+06   -1.87565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.11264e+02    5.03174e+01    4.85932e-06

           Step           Time
       12660000    25320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15869e+04    6.00956e+04    4.11929e+04    3.69276e+03   -9.67072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83599e+04    3.77422e+05    9.46265e+05   -5.81535e+04   -7.30181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12831e+04   -5.85974e+06    1.17956e+06   -4.68018e+06   -1.87555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.11051e+02    1.80342e+01    4.79061e-06

           Step           Time
       12665000    25330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14349e+04    6.02020e+04    4.12295e+04    3.82661e+03   -9.80763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81567e+04    3.77239e+05    9.46641e+05   -5.81829e+04   -7.30467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12605e+04   -5.86267e+06    1.18085e+06   -4.68183e+06   -1.87546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.11264e+02   -1.82662e+01    4.86124e-06

           Step           Time
       12670000    25340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11776e+04    6.05451e+04    4.11271e+04    3.67138e+03   -9.87097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83276e+04    3.77027e+05    9.44834e+05   -5.82315e+04   -7.30316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09104e+04   -5.86364e+06    1.17996e+06   -4.68368e+06   -1.87537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12232e+02   -2.11617e+02   -3.74649e+01    4.75120e-06

           Step           Time
       12675000    25350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17615e+04    6.01987e+04    4.11695e+04    3.65816e+03   -9.77809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81673e+04    3.77329e+05    9.47988e+05   -5.81173e+04   -7.30285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10076e+04   -5.85946e+06    1.18365e+06   -4.67582e+06   -1.87538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.10789e+02   -7.03532e+00    4.84380e-06

           Step           Time
       12680000    25360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15653e+04    6.03456e+04    4.10653e+04    3.69022e+03   -9.53216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83080e+04    3.76862e+05    9.47824e+05   -5.81254e+04   -7.29962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13076e+04   -5.85631e+06    1.18270e+06   -4.67361e+06   -1.87527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.10847e+02    1.04976e+01    4.88317e-06

           Step           Time
       12685000    25370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15736e+04    6.00760e+04    4.11237e+04    3.70388e+03   -9.76172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84357e+04    3.77726e+05    9.52040e+05   -5.81487e+04   -7.31142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08680e+04   -5.86378e+06    1.18522e+06   -4.67856e+06   -1.87524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13624e+02   -2.11016e+02    1.88333e+01    4.82098e-06

           Step           Time
       12690000    25380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15378e+04    6.02897e+04    4.12223e+04    3.73303e+03   -9.82590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83051e+04    3.76167e+05    9.43917e+05   -5.81317e+04   -7.30038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13584e+04   -5.86180e+06    1.18473e+06   -4.67707e+06   -1.87514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13494e+02   -2.10893e+02   -5.81413e+01    4.78204e-06

           Step           Time
       12695000    25390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13900e+04    6.06479e+04    4.09223e+04    3.52865e+03   -9.76961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81557e+04    3.77570e+05    9.46707e+05   -5.81209e+04   -7.30881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10592e+04   -5.86672e+06    1.18422e+06   -4.68249e+06   -1.87499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.10815e+02   -4.50872e+01    4.79067e-06

           Step           Time
       12700000    25400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17120e+04    6.03243e+04    4.12329e+04    3.67854e+03   -9.90725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83605e+04    3.77292e+05    9.48463e+05   -5.81790e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10162e+04   -5.86270e+06    1.18240e+06   -4.68030e+06   -1.87489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.11236e+02    2.02225e+01    4.79609e-06

           Step           Time
       12705000    25410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17738e+04    6.00651e+04    4.14262e+04    3.69416e+03   -9.78957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85705e+04    3.77224e+05    9.46446e+05   -5.81504e+04   -7.30274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09436e+04   -5.86053e+06    1.18591e+06   -4.67462e+06   -1.87486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13808e+02   -2.11029e+02   -2.46701e+01    4.86109e-06

           Step           Time
       12710000    25420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17729e+04    6.03098e+04    4.13267e+04    3.66354e+03   -9.73039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81220e+04    3.76940e+05    9.45974e+05   -5.82061e+04   -7.30216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08545e+04   -5.86113e+06    1.18456e+06   -4.67658e+06   -1.87481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.11433e+02    1.29603e+01    4.75343e-06

           Step           Time
       12715000    25430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17929e+04    5.95793e+04    4.11498e+04    3.73088e+03   -9.79706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82569e+04    3.76359e+05    9.44252e+05   -5.81657e+04   -7.29749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10947e+04   -5.85923e+06    1.18297e+06   -4.67627e+06   -1.87473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.11139e+02   -4.85799e+01    4.80594e-06

           Step           Time
       12720000    25440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19011e+04    6.06632e+04    4.14386e+04    3.70322e+03   -9.91761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82467e+04    3.76812e+05    9.48514e+05   -5.82333e+04   -7.30301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10777e+04   -5.85881e+06    1.18645e+06   -4.67236e+06   -1.87461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13948e+02   -2.11630e+02    6.92171e+01    4.88109e-06

           Step           Time
       12725000    25450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19716e+04    6.02006e+04    4.11109e+04    3.70116e+03   -9.69657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81030e+04    3.77005e+05    9.50335e+05   -5.81688e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10906e+04   -5.85764e+06    1.18616e+06   -4.67148e+06   -1.87464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13873e+02   -2.11162e+02    4.33835e+01    4.90422e-06

Writing checkpoint, step 12729000 at Tue Sep 19 02:18:48 2023


           Step           Time
       12730000    25460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20982e+04    6.01694e+04    4.12272e+04    3.74261e+03   -9.68108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81436e+04    3.77096e+05    9.44528e+05   -5.81607e+04   -7.30032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09752e+04   -5.86018e+06    1.18465e+06   -4.67553e+06   -1.87436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11103e+02   -4.64831e+01    4.81340e-06

           Step           Time
       12735000    25470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16274e+04    5.94162e+04    4.13442e+04    3.65136e+03   -9.78951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82488e+04    3.78036e+05    9.46736e+05   -5.81913e+04   -7.30715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10957e+04   -5.86497e+06    1.18381e+06   -4.68116e+06   -1.87440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11325e+02   -3.18779e+00    4.82400e-06

           Step           Time
       12740000    25480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12923e+04    6.00110e+04    4.11020e+04    3.61488e+03   -9.73651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83152e+04    3.77186e+05    9.45205e+05   -5.81889e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11507e+04   -5.86518e+06    1.18241e+06   -4.68277e+06   -1.87436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.11308e+02   -4.35953e+01    4.79228e-06

           Step           Time
       12745000    25490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14869e+04    6.02270e+04    4.14250e+04    3.72725e+03   -9.76581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81181e+04    3.77226e+05    9.44266e+05   -5.80993e+04   -7.29981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11991e+04   -5.86000e+06    1.18139e+06   -4.67861e+06   -1.87420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.10659e+02   -5.50936e+01    4.84227e-06

           Step           Time
       12750000    25500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20435e+04    6.06538e+04    4.11982e+04    3.63911e+03   -9.81541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79060e+04    3.77093e+05    9.46168e+05   -5.80616e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13444e+04   -5.86198e+06    1.18362e+06   -4.67836e+06   -1.87413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.10386e+02   -7.24403e+01    4.83110e-06

           Step           Time
       12755000    25510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13976e+04    6.07545e+04    4.13490e+04    3.69678e+03   -9.78826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82335e+04    3.76913e+05    9.50227e+05   -5.81556e+04   -7.30691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11683e+04   -5.86112e+06    1.18361e+06   -4.67751e+06   -1.87401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.11066e+02    3.07177e+01    4.88462e-06

           Step           Time
       12760000    25520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18905e+04    6.03206e+04    4.12950e+04    3.62953e+03   -9.69185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82899e+04    3.77356e+05    9.48064e+05   -5.81109e+04   -7.30611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11522e+04   -5.86191e+06    1.18268e+06   -4.67923e+06   -1.87393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.10743e+02    3.08587e+01    4.84011e-06

           Step           Time
       12765000    25530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14142e+04    5.98552e+04    4.14596e+04    3.59349e+03   -9.80091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82424e+04    3.77308e+05    9.47560e+05   -5.81649e+04   -7.30727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08900e+04   -5.86491e+06    1.18414e+06   -4.68077e+06   -1.87392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.11134e+02   -1.18667e+01    4.85974e-06

           Step           Time
       12770000    25540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14030e+04    6.09388e+04    4.11436e+04    3.69746e+03   -9.55306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81575e+04    3.77637e+05    9.48973e+05   -5.81955e+04   -7.30660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08159e+04   -5.86158e+06    1.18322e+06   -4.67836e+06   -1.87385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.11356e+02    1.35651e+01    4.86785e-06

           Step           Time
       12775000    25550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18136e+04    6.10272e+04    4.13113e+04    3.69172e+03   -9.95195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82466e+04    3.77429e+05    9.47288e+05   -5.81742e+04   -7.30295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11860e+04   -5.85909e+06    1.18553e+06   -4.67356e+06   -1.87378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13706e+02   -2.11201e+02    1.11633e+01    4.87660e-06

           Step           Time
       12780000    25560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17196e+04    6.03325e+04    4.13173e+04    3.70768e+03   -9.83564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81332e+04    3.77347e+05    9.47137e+05   -5.81810e+04   -7.30682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10853e+04   -5.86405e+06    1.18460e+06   -4.67945e+06   -1.87370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.11251e+02   -2.86713e+01    4.77928e-06

           Step           Time
       12785000    25570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17073e+04    6.02031e+04    4.12324e+04    3.69615e+03   -9.88750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84132e+04    3.77032e+05    9.51243e+05   -5.82357e+04   -7.30696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13519e+04   -5.86021e+06    1.18365e+06   -4.67656e+06   -1.87364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.11648e+02    1.03254e+02    4.92646e-06

           Step           Time
       12790000    25580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19189e+04    6.05071e+04    4.12759e+04    3.48625e+03   -9.75239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81026e+04    3.77580e+05    9.49804e+05   -5.81455e+04   -7.30488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10921e+04   -5.85901e+06    1.18642e+06   -4.67259e+06   -1.87355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13941e+02   -2.10993e+02    2.39844e+01    4.85354e-06

           Step           Time
       12795000    25590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16529e+04    6.03476e+04    4.10303e+04    3.67124e+03   -9.81210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84980e+04    3.78196e+05    9.50276e+05   -5.81928e+04   -7.31011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10168e+04   -5.86342e+06    1.18329e+06   -4.68013e+06   -1.87345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.11336e+02    2.84215e+01    4.80508e-06

           Step           Time
       12800000    25600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14406e+04    6.01822e+04    4.11610e+04    3.63360e+03   -9.82646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79931e+04    3.76590e+05    9.50839e+05   -5.81235e+04   -7.30670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07961e+04   -5.86202e+06    1.18004e+06   -4.68197e+06   -1.87338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12254e+02   -2.10834e+02    4.26220e+01    4.87936e-06

           Step           Time
       12805000    25610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18826e+04    6.04851e+04    4.10871e+04    3.62143e+03   -9.68720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81342e+04    3.77262e+05    9.43680e+05   -5.81095e+04   -7.30204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11297e+04   -5.86255e+06    1.18186e+06   -4.68069e+06   -1.87327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.10732e+02   -7.64588e+01    4.80999e-06

           Step           Time
       12810000    25620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18086e+04    6.06587e+04    4.12521e+04    3.72105e+03   -9.60184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82234e+04    3.77841e+05    9.49800e+05   -5.81896e+04   -7.30977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12023e+04   -5.86306e+06    1.18151e+06   -4.68155e+06   -1.87319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.11313e+02    2.16458e+01    4.78008e-06

           Step           Time
       12815000    25630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20177e+04    6.05876e+04    4.12712e+04    3.73753e+03   -9.85884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82679e+04    3.77351e+05    9.44950e+05   -5.80784e+04   -7.29644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11152e+04   -5.85508e+06    1.18519e+06   -4.66989e+06   -1.87316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.10507e+02   -2.36418e+01    4.82763e-06

           Step           Time
       12820000    25640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20173e+04    6.04636e+04    4.11533e+04    3.56713e+03   -9.76590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80434e+04    3.78196e+05    9.43032e+05   -5.81230e+04   -7.29948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14208e+04   -5.85948e+06    1.18267e+06   -4.67680e+06   -1.87296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.10830e+02   -7.28826e+01    4.74687e-06

           Step           Time
       12825000    25650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16818e+04    6.00070e+04    4.14926e+04    3.61154e+03   -9.74902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81050e+04    3.77740e+05    9.48187e+05   -5.82409e+04   -7.30190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10558e+04   -5.85801e+06    1.18553e+06   -4.67248e+06   -1.87303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13707e+02   -2.11685e+02    4.82306e+01    4.82719e-06

           Step           Time
       12830000    25660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14166e+04    6.03362e+04    4.11636e+04    3.89372e+03   -9.85595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83408e+04    3.77310e+05    9.44379e+05   -5.81954e+04   -7.29671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11978e+04   -5.85672e+06    1.18336e+06   -4.67336e+06   -1.87293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.11355e+02    6.85198e+00    4.87888e-06

           Step           Time
       12835000    25670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15933e+04    6.03427e+04    4.11431e+04    3.67787e+03   -9.69241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84156e+04    3.78049e+05    9.49040e+05   -5.81238e+04   -7.30899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10441e+04   -5.86350e+06    1.18338e+06   -4.68013e+06   -1.87269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.10836e+02    1.23825e+01    4.80801e-06

           Step           Time
       12840000    25680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16707e+04    6.03644e+04    4.10316e+04    3.68005e+03   -9.68072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82027e+04    3.77528e+05    9.45445e+05   -5.81476e+04   -7.30109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10258e+04   -5.85997e+06    1.18447e+06   -4.67550e+06   -1.87266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.11009e+02   -1.34598e+01    4.92568e-06

           Step           Time
       12845000    25690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17433e+04    6.04361e+04    4.10651e+04    3.67043e+03   -9.66119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82348e+04    3.77443e+05    9.45873e+05   -5.81315e+04   -7.30147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14969e+04   -5.85930e+06    1.18165e+06   -4.67765e+06   -1.87260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.10891e+02   -2.13204e+01    4.87683e-06

           Step           Time
       12850000    25700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17634e+04    6.05973e+04    4.10809e+04    3.62200e+03   -9.89822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81970e+04    3.77807e+05    9.46598e+05   -5.81660e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10930e+04   -5.86233e+06    1.18217e+06   -4.68016e+06   -1.87255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11142e+02   -1.85304e+00    4.80006e-06

           Step           Time
       12855000    25710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15969e+04    5.98693e+04    4.11396e+04    3.70542e+03   -9.65012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84627e+04    3.77955e+05    9.44456e+05   -5.81360e+04   -7.30107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10048e+04   -5.86067e+06    1.18298e+06   -4.67769e+06   -1.87246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.10924e+02   -5.92772e+01    4.79828e-06

           Step           Time
       12860000    25720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19149e+04    6.03015e+04    4.09969e+04    3.66246e+03   -9.73541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83326e+04    3.77850e+05    9.50198e+05   -5.81877e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10841e+04   -5.85580e+06    1.18267e+06   -4.67313e+06   -1.87233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11299e+02    5.59224e+01    4.81862e-06

           Step           Time
       12865000    25730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17130e+04    5.93865e+04    4.07429e+04    3.48019e+03   -9.61439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81433e+04    3.77755e+05    9.46837e+05   -5.81749e+04   -7.30679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09623e+04   -5.86556e+06    1.18699e+06   -4.67857e+06   -1.87242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14092e+02   -2.11206e+02   -2.21752e+00    4.82800e-06

           Step           Time
       12870000    25740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11318e+04    5.93313e+04    4.13964e+04    3.65775e+03   -9.66347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80216e+04    3.77879e+05    9.51658e+05   -5.81750e+04   -7.31306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11047e+04   -5.86672e+06    1.18199e+06   -4.68473e+06   -1.87219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.11207e+02    9.88850e+00    4.74993e-06

           Step           Time
       12875000    25750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12658e+04    6.02100e+04    4.07591e+04    3.67383e+03   -9.75479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85394e+04    3.78191e+05    9.44966e+05   -5.81972e+04   -7.30405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09008e+04   -5.86349e+06    1.18283e+06   -4.68067e+06   -1.87207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.11368e+02   -1.17216e+01    4.75376e-06

           Step           Time
       12880000    25760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14103e+04    5.94072e+04    4.12325e+04    3.67594e+03   -9.58387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85969e+04    3.78303e+05    9.48221e+05   -5.81312e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07071e+04   -5.86184e+06    1.18177e+06   -4.68007e+06   -1.87205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.10890e+02    4.89369e+00    4.79506e-06

           Step           Time
       12885000    25770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16605e+04    6.10259e+04    4.14321e+04    3.59665e+03   -9.71695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81950e+04    3.78367e+05    9.41130e+05   -5.81260e+04   -7.29616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09847e+04   -5.85761e+06    1.18257e+06   -4.67504e+06   -1.87190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.10852e+02   -5.83528e+01    4.72112e-06

           Step           Time
       12890000    25780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17483e+04    6.05825e+04    4.10331e+04    3.66109e+03   -9.78059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83272e+04    3.76479e+05    9.51014e+05   -5.82281e+04   -7.30768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12659e+04   -5.86158e+06    1.18237e+06   -4.67921e+06   -1.87184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.11592e+02    4.38437e+01    4.84381e-06

Writing checkpoint, step 12894200 at Tue Sep 19 02:33:49 2023


           Step           Time
       12895000    25790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12293e+04    6.02599e+04    4.09721e+04    3.76040e+03   -9.61249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82912e+04    3.78086e+05    9.47448e+05   -5.81814e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10443e+04   -5.86160e+06    1.18396e+06   -4.67764e+06   -1.87187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.11253e+02   -2.23960e+00    4.74835e-06

           Step           Time
       12900000    25800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17011e+04    6.07245e+04    4.10822e+04    3.74641e+03   -9.64115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80600e+04    3.77430e+05    9.47025e+05   -5.81416e+04   -7.30079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11434e+04   -5.85766e+06    1.18649e+06   -4.67118e+06   -1.87176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13959e+02   -2.10965e+02   -1.07923e+01    4.72244e-06

           Step           Time
       12905000    25810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18865e+04    5.99592e+04    4.10538e+04    3.70828e+03   -9.67611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83604e+04    3.77555e+05    9.49737e+05   -5.82047e+04   -7.31013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13418e+04   -5.86441e+06    1.18384e+06   -4.68057e+06   -1.87158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.11422e+02    4.43769e+01    4.81056e-06

           Step           Time
       12910000    25820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15673e+04    6.02697e+04    4.14443e+04    3.63770e+03   -9.70572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80623e+04    3.77797e+05    9.50399e+05   -5.81683e+04   -7.30528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16069e+04   -5.85837e+06    1.17890e+06   -4.67947e+06   -1.87144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11951e+02   -2.11158e+02    3.36618e+01    4.83443e-06

           Step           Time
       12915000    25830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13740e+04    6.03641e+04    4.11731e+04    3.81426e+03   -9.58784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84049e+04    3.77582e+05    9.51108e+05   -5.81452e+04   -7.30687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06749e+04   -5.86010e+06    1.18216e+06   -4.67795e+06   -1.87142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.10991e+02    6.38485e+01    4.72505e-06

           Step           Time
       12920000    25840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11708e+04    6.13119e+04    4.10063e+04    3.55576e+03   -1.00156e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82755e+04    3.77056e+05    9.47745e+05   -5.81406e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11511e+04   -5.86036e+06    1.18055e+06   -4.67981e+06   -1.87119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12389e+02   -2.10957e+02    2.93667e+01    4.78716e-06

           Step           Time
       12925000    25850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13585e+04    5.97941e+04    4.11011e+04    3.74666e+03   -9.74442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83582e+04    3.78276e+05    9.47599e+05   -5.81631e+04   -7.30751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09811e+04   -5.86420e+06    1.18173e+06   -4.68248e+06   -1.87128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.11121e+02    9.01721e+00    4.81111e-06

           Step           Time
       12930000    25860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17729e+04    5.95145e+04    4.11534e+04    3.66281e+03   -9.76384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83820e+04    3.77219e+05    9.52331e+05   -5.82287e+04   -7.31602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09723e+04   -5.86900e+06    1.18202e+06   -4.68698e+06   -1.87117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11597e+02    8.37108e+01    4.78693e-06

           Step           Time
       12935000    25870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16556e+04    6.04253e+04    4.11332e+04    3.67284e+03   -9.59402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82628e+04    3.78073e+05    9.46839e+05   -5.81425e+04   -7.29897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13793e+04   -5.85527e+06    1.18471e+06   -4.67056e+06   -1.87112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.10972e+02    1.93484e+01    4.81470e-06

           Step           Time
       12940000    25880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14783e+04    6.08038e+04    4.10209e+04    3.83124e+03   -9.64093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80897e+04    3.77451e+05    9.45709e+05   -5.80759e+04   -7.29832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11356e+04   -5.85652e+06    1.18127e+06   -4.67525e+06   -1.87102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12578e+02   -2.10489e+02   -5.09165e+01    4.65087e-06

           Step           Time
       12945000    25890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11646e+04    6.02672e+04    4.08532e+04    3.77690e+03   -9.64293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82547e+04    3.77836e+05    9.48501e+05   -5.82039e+04   -7.30703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09180e+04   -5.86331e+06    1.18165e+06   -4.68165e+06   -1.87093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.11417e+02    3.29996e+01    4.74938e-06

           Step           Time
       12950000    25900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18961e+04    6.05467e+04    4.08501e+04    3.61236e+03   -9.77281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81789e+04    3.77119e+05    9.44472e+05   -5.81650e+04   -7.29947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11043e+04   -5.85963e+06    1.18100e+06   -4.67863e+06   -1.87085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.11134e+02   -4.63844e+01    4.76288e-06

           Step           Time
       12955000    25910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18239e+04    6.05846e+04    4.11843e+04    3.49587e+03   -9.91237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79999e+04    3.77291e+05    9.45439e+05   -5.81102e+04   -7.30019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09579e+04   -5.85944e+06    1.18196e+06   -4.67747e+06   -1.87076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.10738e+02   -1.86406e+01    4.73291e-06

           Step           Time
       12960000    25920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16517e+04    6.04201e+04    4.11502e+04    3.57794e+03   -9.61807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83764e+04    3.76952e+05    9.49344e+05   -5.81349e+04   -7.30483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12398e+04   -5.85987e+06    1.18632e+06   -4.67355e+06   -1.87069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13916e+02   -2.10916e+02    3.10402e+01    4.76555e-06

           Step           Time
       12965000    25930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20115e+04    5.99569e+04    4.13937e+04    3.65908e+03   -9.56905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80992e+04    3.77248e+05    9.48532e+05   -5.81434e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13222e+04   -5.85897e+06    1.18292e+06   -4.67606e+06   -1.87055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.10978e+02    2.78629e+00    4.71905e-06

           Step           Time
       12970000    25940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18561e+04    6.01863e+04    4.10731e+04    3.63763e+03   -9.66428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84790e+04    3.77324e+05    9.43803e+05   -5.82292e+04   -7.30030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10342e+04   -5.86080e+06    1.18514e+06   -4.67566e+06   -1.87053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.11601e+02    4.37301e+00    4.74571e-06

           Step           Time
       12975000    25950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09670e+04    6.08402e+04    4.11382e+04    3.55827e+03   -9.56711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84783e+04    3.76705e+05    9.47218e+05   -5.80904e+04   -7.29762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07859e+04   -5.85558e+06    1.18142e+06   -4.67416e+06   -1.87043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12620e+02   -2.10594e+02    3.11588e+01    4.70796e-06

           Step           Time
       12980000    25960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14643e+04    6.03226e+04    4.10252e+04    3.79803e+03   -9.64190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81349e+04    3.76944e+05    9.47520e+05   -5.81512e+04   -7.30778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08302e+04   -5.86553e+06    1.18614e+06   -4.67939e+06   -1.87039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13867e+02   -2.11035e+02   -2.73225e+01    4.78944e-06

           Step           Time
       12985000    25970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19135e+04    6.02575e+04    4.12904e+04    3.75127e+03   -9.69281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80668e+04    3.76866e+05    9.49308e+05   -5.80364e+04   -7.30549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14030e+04   -5.86036e+06    1.18414e+06   -4.67622e+06   -1.87025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.10203e+02   -4.97361e+01    4.77271e-06

           Step           Time
       12990000    25980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13032e+04    6.02687e+04    4.10501e+04    3.74812e+03   -9.69721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84266e+04    3.77634e+05    9.49597e+05   -5.81637e+04   -7.30638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11839e+04   -5.86103e+06    1.18398e+06   -4.67705e+06   -1.87021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.11125e+02    4.94246e+01    4.78291e-06

           Step           Time
       12995000    25990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20849e+04    6.02515e+04    4.09930e+04    3.70019e+03   -9.67276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81229e+04    3.76943e+05    9.46329e+05   -5.82096e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07567e+04   -5.86293e+06    1.18393e+06   -4.67900e+06   -1.87007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.11458e+02   -4.27871e+00    4.80815e-06

           Step           Time
       13000000    26000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21238e+04    5.97783e+04    4.13065e+04    3.66300e+03   -9.79149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81816e+04    3.76979e+05    9.47118e+05   -5.81868e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12107e+04   -5.86294e+06    1.18214e+06   -4.68080e+06   -1.87001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.11293e+02   -3.71675e+01    4.69419e-06

           Step           Time
       13005000    26010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13682e+04    6.05986e+04    4.14173e+04    3.72602e+03   -9.58288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81862e+04    3.77141e+05    9.47253e+05   -5.81271e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11188e+04   -5.86000e+06    1.18501e+06   -4.67499e+06   -1.86998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.10859e+02    3.51270e+00    4.66184e-06

           Step           Time
       13010000    26020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16190e+04    5.96804e+04    4.10657e+04    3.76080e+03   -9.73783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81243e+04    3.76889e+05    9.49386e+05   -5.81655e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09380e+04   -5.86325e+06    1.18082e+06   -4.68242e+06   -1.86987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.11138e+02    1.41502e+01    4.66752e-06

           Step           Time
       13015000    26030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18139e+04    5.96363e+04    4.12402e+04    3.71388e+03   -9.64641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83542e+04    3.77180e+05    9.48188e+05   -5.81201e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13298e+04   -5.86148e+06    1.18307e+06   -4.67842e+06   -1.86977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.10809e+02   -1.16606e+00    4.69523e-06

           Step           Time
       13020000    26040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15161e+04    5.96093e+04    4.13066e+04    3.62446e+03   -9.67842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80032e+04    3.78114e+05    9.50549e+05   -5.82087e+04   -7.30957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08371e+04   -5.86390e+06    1.17988e+06   -4.68401e+06   -1.86971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12212e+02   -2.11451e+02    3.74370e+01    4.74933e-06

           Step           Time
       13025000    26050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11294e+04    6.03831e+04    4.12590e+04    3.53345e+03   -9.56526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82076e+04    3.77768e+05    9.51654e+05   -5.81899e+04   -7.30739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05847e+04   -5.86063e+06    1.18348e+06   -4.67715e+06   -1.86969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.11315e+02    8.25542e+01    4.79393e-06

           Step           Time
       13030000    26060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16107e+04    5.97828e+04    4.12592e+04    3.61794e+03   -9.72736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82356e+04    3.77193e+05    9.45412e+05   -5.80656e+04   -7.29819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12810e+04   -5.85759e+06    1.17976e+06   -4.67783e+06   -1.86959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12180e+02   -2.10415e+02   -2.27065e+01    4.67126e-06

           Step           Time
       13035000    26070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13626e+04    6.02033e+04    4.14627e+04    3.73592e+03   -9.89919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82717e+04    3.76904e+05    9.52622e+05   -5.81504e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10968e+04   -5.85948e+06    1.18365e+06   -4.67582e+06   -1.86949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.11028e+02    5.82874e+01    4.78943e-06

           Step           Time
       13040000    26080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13612e+04    6.05586e+04    4.14237e+04    3.50184e+03   -9.86063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81355e+04    3.75826e+05    9.48158e+05   -5.82035e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11918e+04   -5.86838e+06    1.18056e+06   -4.68783e+06   -1.86940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12390e+02   -2.11414e+02   -1.93263e+01    4.81798e-06

           Step           Time
       13045000    26090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15591e+04    6.04928e+04    4.14398e+04    3.61307e+03   -9.76447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82086e+04    3.76065e+05    9.45548e+05   -5.81302e+04   -7.29878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15787e+04   -5.85817e+06    1.18362e+06   -4.67455e+06   -1.86939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.10882e+02   -6.05495e+00    4.76300e-06

           Step           Time
       13050000    26100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16315e+04    6.03505e+04    4.09640e+04    3.74803e+03   -9.71668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81558e+04    3.77178e+05    9.46320e+05   -5.81284e+04   -7.30098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12764e+04   -5.85920e+06    1.18501e+06   -4.67419e+06   -1.86929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.10869e+02   -2.75840e+01    4.73967e-06

           Step           Time
       13055000    26110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13053e+04    6.08155e+04    4.15499e+04    3.72953e+03   -9.63472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81834e+04    3.77427e+05    9.48177e+05   -5.81068e+04   -7.30516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11049e+04   -5.86061e+06    1.18393e+06   -4.67668e+06   -1.86912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.10712e+02   -1.45684e+01    4.74797e-06

Writing checkpoint, step 13059400 at Tue Sep 19 02:48:49 2023


           Step           Time
       13060000    26120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16680e+04    6.02166e+04    4.11038e+04    3.80884e+03   -9.78203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81721e+04    3.76221e+05    9.46611e+05   -5.81679e+04   -7.30083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10684e+04   -5.85991e+06    1.18466e+06   -4.67525e+06   -1.86907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.11156e+02   -4.19523e+01    4.78646e-06

           Step           Time
       13065000    26130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18636e+04    6.01466e+04    4.12343e+04    3.65150e+03   -9.67971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81992e+04    3.77212e+05    9.45922e+05   -5.81300e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11292e+04   -5.86193e+06    1.18264e+06   -4.67929e+06   -1.86896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.10881e+02   -2.91030e+01    4.73119e-06

           Step           Time
       13070000    26140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17458e+04    5.99207e+04    4.13824e+04    3.77736e+03   -9.71705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83695e+04    3.77208e+05    9.48149e+05   -5.81360e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09736e+04   -5.86301e+06    1.18188e+06   -4.68113e+06   -1.86890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.10924e+02   -4.07926e+01    4.73511e-06

           Step           Time
       13075000    26150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17711e+04    6.03688e+04    4.13129e+04    3.62935e+03   -9.63602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82421e+04    3.76111e+05    9.46351e+05   -5.81286e+04   -7.29986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11693e+04   -5.85867e+06    1.18523e+06   -4.67343e+06   -1.86887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13627e+02   -2.10871e+02    7.10794e+00    4.80072e-06

           Step           Time
       13080000    26160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22922e+04    6.01852e+04    4.12447e+04    3.67937e+03   -9.83840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81048e+04    3.76398e+05    9.43512e+05   -5.81824e+04   -7.29636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14355e+04   -5.85753e+06    1.18434e+06   -4.67319e+06   -1.86878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.11261e+02   -5.50551e+01    4.80299e-06

           Step           Time
       13085000    26170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14011e+04    6.10550e+04    4.08397e+04    3.67983e+03   -9.64031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84081e+04    3.76760e+05    9.42622e+05   -5.82027e+04   -7.29966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16329e+04   -5.86110e+06    1.18326e+06   -4.67784e+06   -1.86861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.11408e+02   -7.26248e+00    4.71797e-06

           Step           Time
       13090000    26180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16697e+04    5.95902e+04    4.15586e+04    3.58357e+03   -9.59223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82800e+04    3.76357e+05    9.50343e+05   -5.82104e+04   -7.31103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06644e+04   -5.86679e+06    1.18142e+06   -4.68537e+06   -1.86865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12617e+02   -2.11464e+02    3.88574e+01    4.72243e-06

           Step           Time
       13095000    26190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12763e+04    6.00504e+04    4.12833e+04    3.50717e+03   -9.84651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83281e+04    3.77734e+05    9.54427e+05   -5.81699e+04   -7.31667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08607e+04   -5.86722e+06    1.18395e+06   -4.68328e+06   -1.86859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13287e+02   -2.11170e+02    3.29700e+01    4.85001e-06

           Step           Time
       13100000    26200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18688e+04    6.03929e+04    4.11006e+04    3.71030e+03   -9.83007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83008e+04    3.76430e+05    9.46372e+05   -5.81047e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12381e+04   -5.86184e+06    1.18550e+06   -4.67634e+06   -1.86842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.10698e+02   -2.91497e+01    4.84805e-06

           Step           Time
       13105000    26210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21879e+04    5.98133e+04    4.11432e+04    3.68237e+03   -9.48949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81449e+04    3.77411e+05    9.46153e+05   -5.82399e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10998e+04   -5.86118e+06    1.18500e+06   -4.67618e+06   -1.86839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.11678e+02   -4.71796e+01    4.74613e-06

           Step           Time
       13110000    26220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15893e+04    6.09935e+04    4.10259e+04    3.67916e+03   -9.73679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80477e+04    3.76984e+05    9.45662e+05   -5.81179e+04   -7.29885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13404e+04   -5.85738e+06    1.18452e+06   -4.67286e+06   -1.86827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.10793e+02   -2.09159e+01    4.82258e-06

           Step           Time
       13115000    26230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16124e+04    6.05994e+04    4.14049e+04    3.61472e+03   -9.73915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81812e+04    3.76988e+05    9.44035e+05   -5.81046e+04   -7.29397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12692e+04   -5.85411e+06    1.18433e+06   -4.66978e+06   -1.86822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.10697e+02   -5.78691e+01    4.74110e-06

           Step           Time
       13120000    26240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21161e+04    6.01149e+04    4.14173e+04    3.79622e+03   -9.83102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81371e+04    3.76833e+05    9.45896e+05   -5.80805e+04   -7.30128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11379e+04   -5.85975e+06    1.18304e+06   -4.67671e+06   -1.86816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.10522e+02   -3.17790e+01    4.74169e-06

           Step           Time
       13125000    26250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19098e+04    6.10570e+04    4.13969e+04    3.78586e+03   -9.59823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81801e+04    3.76054e+05    9.47439e+05   -5.80987e+04   -7.29908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12549e+04   -5.85570e+06    1.18477e+06   -4.67093e+06   -1.86806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.10654e+02   -1.68062e+00    4.82053e-06

           Step           Time
       13130000    26260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17218e+04    6.06002e+04    4.12434e+04    3.62215e+03   -9.65571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82033e+04    3.76570e+05    9.45890e+05   -5.82678e+04   -7.29883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09699e+04   -5.85793e+06    1.18677e+06   -4.67117e+06   -1.86798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14033e+02   -2.11881e+02    6.10496e+01    4.73894e-06

           Step           Time
       13135000    26270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16137e+04    5.98290e+04    4.12043e+04    3.82088e+03   -9.78394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83625e+04    3.77098e+05    9.44186e+05   -5.81428e+04   -7.29893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13706e+04   -5.85937e+06    1.18191e+06   -4.67746e+06   -1.86795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.10974e+02   -3.13438e+01    4.71016e-06

           Step           Time
       13140000    26280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18393e+04    6.03716e+04    4.11723e+04    3.67502e+03   -9.72811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84068e+04    3.77216e+05    9.45320e+05   -5.82164e+04   -7.29894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15159e+04   -5.85737e+06    1.18278e+06   -4.67459e+06   -1.86778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.11507e+02    1.75731e+01    4.71209e-06

           Step           Time
       13145000    26290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16215e+04    6.06964e+04    4.11841e+04    3.55451e+03   -9.72841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78764e+04    3.77306e+05    9.52399e+05   -5.81527e+04   -7.30703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10006e+04   -5.85927e+06    1.18315e+06   -4.67612e+06   -1.86771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11046e+02    4.83164e+01    4.70505e-06

           Step           Time
       13150000    26300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16988e+04    6.01804e+04    4.14078e+04    3.85613e+03   -9.61445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84496e+04    3.76892e+05    9.46195e+05   -5.81256e+04   -7.30244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10138e+04   -5.86049e+06    1.18531e+06   -4.67518e+06   -1.86763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13647e+02   -2.10849e+02    9.16968e+00    4.68046e-06

           Step           Time
       13155000    26310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15585e+04    5.96167e+04    4.15127e+04    3.68688e+03   -9.58371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81859e+04    3.76844e+05    9.43914e+05   -5.80643e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08991e+04   -5.86262e+06    1.18313e+06   -4.67949e+06   -1.86756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.10405e+02   -8.38729e+01    4.66231e-06

           Step           Time
       13160000    26320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16893e+04    6.01730e+04    4.15858e+04    3.73614e+03   -9.79548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81498e+04    3.77250e+05    9.47887e+05   -5.81312e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10429e+04   -5.86339e+06    1.18488e+06   -4.67851e+06   -1.86743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.10890e+02   -1.51487e+01    4.74324e-06

           Step           Time
       13165000    26330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15385e+04    6.04236e+04    4.11235e+04    3.57327e+03   -9.67020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80049e+04    3.76136e+05    9.50359e+05   -5.81798e+04   -7.31270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11085e+04   -5.86828e+06    1.18068e+06   -4.68760e+06   -1.86741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12424e+02   -2.11242e+02    2.96739e+00    4.74302e-06

           Step           Time
       13170000    26340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14429e+04    6.01947e+04    4.14833e+04    3.63675e+03   -9.70721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82292e+04    3.77158e+05    9.49999e+05   -5.81537e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08796e+04   -5.85911e+06    1.18229e+06   -4.67682e+06   -1.86726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.11052e+02    1.03469e+01    4.68827e-06

           Step           Time
       13175000    26350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15967e+04    6.05045e+04    4.08096e+04    3.57135e+03   -9.56397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80881e+04    3.77229e+05    9.49302e+05   -5.81317e+04   -7.30981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07867e+04   -5.86562e+06    1.18264e+06   -4.68298e+06   -1.86719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.10893e+02    3.07609e+01    4.80809e-06

           Step           Time
       13180000    26360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17287e+04    5.96534e+04    4.13802e+04    3.74862e+03   -9.58221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82286e+04    3.77453e+05    9.50225e+05   -5.82121e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09036e+04   -5.86003e+06    1.18257e+06   -4.67746e+06   -1.86717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.11477e+02    4.89935e+01    4.83310e-06

           Step           Time
       13185000    26370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15670e+04    6.04804e+04    4.11926e+04    3.65071e+03   -9.67190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82173e+04    3.76903e+05    9.47245e+05   -5.81995e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11525e+04   -5.86196e+06    1.18445e+06   -4.67751e+06   -1.86706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.11385e+02    8.82182e+00    4.79740e-06

           Step           Time
       13190000    26380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16785e+04    6.05084e+04    4.11826e+04    3.54879e+03   -9.85591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81308e+04    3.76095e+05    9.50338e+05   -5.81860e+04   -7.31053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06452e+04   -5.86645e+06    1.18218e+06   -4.68427e+06   -1.86690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.11287e+02    9.79996e-02    4.74269e-06

           Step           Time
       13195000    26390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17768e+04    6.04482e+04    4.12410e+04    3.60582e+03   -9.45944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81736e+04    3.77173e+05    9.48985e+05   -5.81615e+04   -7.30143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11971e+04   -5.85645e+06    1.17895e+06   -4.67751e+06   -1.86682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11964e+02   -2.11109e+02    1.68321e+01    4.67336e-06

           Step           Time
       13200000    26400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17727e+04    5.98244e+04    4.09305e+04    3.82158e+03   -9.48388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84228e+04    3.77051e+05    9.48881e+05   -5.81295e+04   -7.30236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12895e+04   -5.85798e+06    1.18289e+06   -4.67509e+06   -1.86678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.10877e+02    5.74002e+01    4.78143e-06

           Step           Time
       13205000    26410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14206e+04    6.01983e+04    4.11437e+04    3.57472e+03   -9.68891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84454e+04    3.77164e+05    9.47404e+05   -5.80522e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13782e+04   -5.85919e+06    1.18347e+06   -4.67572e+06   -1.86666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.10318e+02   -1.37326e+01    4.68741e-06

           Step           Time
       13210000    26420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16077e+04    6.00889e+04    4.10235e+04    3.62391e+03   -9.59623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82923e+04    3.77512e+05    9.48906e+05   -5.82265e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11590e+04   -5.86065e+06    1.17950e+06   -4.68115e+06   -1.86662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12111e+02   -2.11581e+02    4.39199e+01    4.65881e-06

           Step           Time
       13215000    26430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14738e+04    6.03084e+04    4.13066e+04    3.74488e+03   -9.85606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82702e+04    3.77273e+05    9.46785e+05   -5.81242e+04   -7.29812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10142e+04   -5.85593e+06    1.18439e+06   -4.67153e+06   -1.86656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.10839e+02    1.79686e+01    4.76779e-06

           Step           Time
       13220000    26440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14183e+04    6.02693e+04    4.09845e+04    3.63033e+03   -9.45755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83118e+04    3.76784e+05    9.44202e+05   -5.81632e+04   -7.30830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09461e+04   -5.86937e+06    1.18144e+06   -4.68793e+06   -1.86646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.11121e+02   -6.44941e+01    4.77713e-06

Writing checkpoint, step 13224800 at Tue Sep 19 03:03:49 2023


           Step           Time
       13225000    26450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19500e+04    5.97908e+04    4.12343e+04    3.91188e+03   -9.62310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82515e+04    3.76944e+05    9.50083e+05   -5.81126e+04   -7.30820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11219e+04   -5.86264e+06    1.18293e+06   -4.67971e+06   -1.86639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.10754e+02   -1.06069e+01    4.79693e-06

           Step           Time
       13230000    26460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15623e+04    6.02107e+04    4.10404e+04    3.69142e+03   -9.55800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81500e+04    3.77137e+05    9.48787e+05   -5.81478e+04   -7.30501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10918e+04   -5.86104e+06    1.18298e+06   -4.67807e+06   -1.86632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.11010e+02    1.43995e+01    4.81329e-06

           Step           Time
       13235000    26470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17215e+04    6.05752e+04    4.11873e+04    3.82736e+03   -9.71613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82035e+04    3.77337e+05    9.47873e+05   -5.81160e+04   -7.29936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09873e+04   -5.85547e+06    1.18765e+06   -4.66783e+06   -1.86622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14266e+02   -2.10780e+02    2.50672e+01    4.79731e-06

           Step           Time
       13240000    26480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16454e+04    6.03648e+04    4.12102e+04    3.65082e+03   -9.75079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82692e+04    3.75741e+05    9.46185e+05   -5.82058e+04   -7.30159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09245e+04   -5.86155e+06    1.18272e+06   -4.67883e+06   -1.86616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.11431e+02   -2.04016e+00    4.69690e-06

           Step           Time
       13245000    26490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12746e+04    6.05981e+04    4.11652e+04    3.77290e+03   -9.68304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80663e+04    3.76183e+05    9.47499e+05   -5.81318e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12819e+04   -5.86136e+06    1.18268e+06   -4.67867e+06   -1.86604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.10894e+02    7.70136e+00    4.74491e-06

           Step           Time
       13250000    26500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15276e+04    6.01243e+04    4.12647e+04    3.66789e+03   -9.49155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82854e+04    3.77399e+05    9.50033e+05   -5.80640e+04   -7.30513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09441e+04   -5.85944e+06    1.18663e+06   -4.67282e+06   -1.86591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13996e+02   -2.10402e+02    3.14941e+01    4.84134e-06

           Step           Time
       13255000    26510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16411e+04    5.96161e+04    4.12311e+04    3.65419e+03   -9.78046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80922e+04    3.77065e+05    9.42259e+05   -5.81291e+04   -7.30135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12098e+04   -5.86450e+06    1.18421e+06   -4.68029e+06   -1.86591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.10875e+02   -1.03521e+02    4.78564e-06

           Step           Time
       13260000    26520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17118e+04    5.95807e+04    4.10916e+04    3.73368e+03   -9.49053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80153e+04    3.77004e+05    9.48646e+05   -5.82286e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10413e+04   -5.86324e+06    1.17946e+06   -4.68379e+06   -1.86573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12099e+02   -2.11596e+02    2.58436e+01    4.75968e-06

           Step           Time
       13265000    26530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17777e+04    5.98559e+04    4.10026e+04    3.72217e+03   -9.67106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81063e+04    3.76731e+05    9.52460e+05   -5.80911e+04   -7.31204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08712e+04   -5.86527e+06    1.18178e+06   -4.68349e+06   -1.86570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.10599e+02    2.94452e+01    4.74304e-06

           Step           Time
       13270000    26540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18512e+04    6.00781e+04    4.12749e+04    3.68157e+03   -9.57734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79756e+04    3.76815e+05    9.45407e+05   -5.81124e+04   -7.30192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10830e+04   -5.86144e+06    1.18107e+06   -4.68037e+06   -1.86554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.10753e+02   -7.53730e+01    4.74812e-06

           Step           Time
       13275000    26550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18002e+04    6.09770e+04    4.15099e+04    3.81489e+03   -9.77142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85719e+04    3.77325e+05    9.44707e+05   -5.81385e+04   -7.29356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11244e+04   -5.85164e+06    1.18584e+06   -4.66580e+06   -1.86543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13789e+02   -2.10943e+02   -1.27430e+01    4.77983e-06

           Step           Time
       13280000    26560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13242e+04    6.04268e+04    4.12525e+04    3.70622e+03   -9.70503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82296e+04    3.76536e+05    9.46615e+05   -5.81761e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10308e+04   -5.85960e+06    1.18114e+06   -4.67845e+06   -1.86540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.11215e+02    1.76867e+01    4.81169e-06

           Step           Time
       13285000    26570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16427e+04    5.96636e+04    4.13581e+04    3.86539e+03   -9.44533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83778e+04    3.77760e+05    9.42472e+05   -5.81730e+04   -7.29656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12486e+04   -5.85779e+06    1.18681e+06   -4.67098e+06   -1.86539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14044e+02   -2.11193e+02   -5.31189e+01    4.80099e-06

           Step           Time
       13290000    26580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16847e+04    5.99964e+04    4.11647e+04    3.63292e+03   -9.75691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82981e+04    3.76972e+05    9.44320e+05   -5.81274e+04   -7.29365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09808e+04   -5.85449e+06    1.18305e+06   -4.67144e+06   -1.86523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.10862e+02    2.34380e+00    4.71915e-06

           Step           Time
       13295000    26590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16762e+04    5.98315e+04    4.08944e+04    3.71094e+03   -9.64749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81349e+04    3.76977e+05    9.49301e+05   -5.82184e+04   -7.30794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10362e+04   -5.86424e+06    1.17872e+06   -4.68553e+06   -1.86515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11904e+02   -2.11522e+02    2.99021e+01    4.68826e-06

           Step           Time
       13300000    26600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13024e+04    6.04040e+04    4.11094e+04    3.65059e+03   -9.75797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83182e+04    3.75988e+05    9.49315e+05   -5.81094e+04   -7.30086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10086e+04   -5.85763e+06    1.18198e+06   -4.67565e+06   -1.86507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.10732e+02    4.14579e+01    4.71860e-06

           Step           Time
       13305000    26610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15104e+04    6.03487e+04    4.08204e+04    3.77384e+03   -9.50535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82246e+04    3.76543e+05    9.49511e+05   -5.81229e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14358e+04   -5.86280e+06    1.18502e+06   -4.67778e+06   -1.86498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.10830e+02    1.17555e+01    4.82311e-06

           Step           Time
       13310000    26620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19525e+04    6.06788e+04    4.12172e+04    3.58190e+03   -9.51890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82430e+04    3.76129e+05    9.44702e+05   -5.81516e+04   -7.29628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14966e+04   -5.85595e+06    1.18423e+06   -4.67171e+06   -1.86490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.11037e+02   -3.14976e+01    4.80957e-06

           Step           Time
       13315000    26630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21743e+04    6.07330e+04    4.11459e+04    3.55409e+03   -9.48352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79065e+04    3.75868e+05    9.46180e+05   -5.81552e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10249e+04   -5.86043e+06    1.18384e+06   -4.67659e+06   -1.86486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.11063e+02   -5.29209e+01    4.78668e-06

           Step           Time
       13320000    26640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18204e+04    5.96100e+04    4.09775e+04    3.69745e+03   -9.45138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81678e+04    3.76823e+05    9.48512e+05   -5.81795e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09641e+04   -5.86270e+06    1.18232e+06   -4.68038e+06   -1.86479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.11240e+02    1.24149e+01    4.85724e-06

           Step           Time
       13325000    26650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16949e+04    6.06491e+04    4.11773e+04    3.62404e+03   -9.71716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83354e+04    3.76504e+05    9.46078e+05   -5.82149e+04   -7.29872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12956e+04   -5.85730e+06    1.18541e+06   -4.67188e+06   -1.86466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.11496e+02    4.51225e+01    4.83032e-06

           Step           Time
       13330000    26660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15716e+04    5.99001e+04    4.10936e+04    3.60303e+03   -9.81684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82183e+04    3.76671e+05    9.50176e+05   -5.81401e+04   -7.30557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09884e+04   -5.86130e+06    1.18276e+06   -4.67855e+06   -1.86459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.10954e+02    2.96965e+01    4.80195e-06

           Step           Time
       13335000    26670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14147e+04    6.00350e+04    4.12389e+04    3.67684e+03   -9.57014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82998e+04    3.77192e+05    9.46040e+05   -5.81273e+04   -7.30056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09765e+04   -5.85939e+06    1.18299e+06   -4.67640e+06   -1.86453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.10861e+02   -1.52884e+01    4.81680e-06

           Step           Time
       13340000    26680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10779e+04    6.01373e+04    4.10881e+04    3.86429e+03   -9.70812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82854e+04    3.77436e+05    9.48212e+05   -5.81749e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07722e+04   -5.86432e+06    1.18430e+06   -4.68003e+06   -1.86452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13380e+02   -2.11206e+02    5.80139e+00    4.77885e-06

           Step           Time
       13345000    26690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21388e+04    6.01823e+04    4.16396e+04    3.72735e+03   -9.67496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82754e+04    3.75993e+05    9.48665e+05   -5.82090e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10483e+04   -5.86056e+06    1.18392e+06   -4.67664e+06   -1.86434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.11454e+02    2.21706e+01    4.83056e-06

           Step           Time
       13350000    26700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17969e+04    6.00917e+04    4.11671e+04    3.63761e+03   -9.72657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80461e+04    3.77267e+05    9.44381e+05   -5.81323e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11970e+04   -5.86103e+06    1.18160e+06   -4.67943e+06   -1.86433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.10897e+02   -4.01548e+01    4.81790e-06

           Step           Time
       13355000    26710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19760e+04    6.05593e+04    4.11815e+04    3.77468e+03   -9.66112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82191e+04    3.75975e+05    9.49107e+05   -5.81699e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10482e+04   -5.85896e+06    1.18381e+06   -4.67515e+06   -1.86417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.11170e+02    8.77972e+00    4.84941e-06

           Step           Time
       13360000    26720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13033e+04    6.06152e+04    4.12362e+04    3.80147e+03   -9.79668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81961e+04    3.76234e+05    9.51385e+05   -5.81706e+04   -7.31136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10631e+04   -5.86549e+06    1.18202e+06   -4.68346e+06   -1.86407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.11175e+02    1.72598e+01    4.86195e-06

           Step           Time
       13365000    26730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16939e+04    5.96400e+04    4.09988e+04    3.68564e+03   -9.63791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81796e+04    3.77603e+05    9.45899e+05   -5.80852e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12446e+04   -5.86207e+06    1.18114e+06   -4.68093e+06   -1.86402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.10556e+02   -2.90330e+01    4.80834e-06

           Step           Time
       13370000    26740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14059e+04    6.03199e+04    4.13062e+04    3.56442e+03   -9.64556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82824e+04    3.76621e+05    9.45767e+05   -5.81253e+04   -7.30179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12039e+04   -5.86109e+06    1.18045e+06   -4.68064e+06   -1.86389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.10846e+02   -3.90916e+01    4.79561e-06

           Step           Time
       13375000    26750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15094e+04    5.98750e+04    4.12642e+04    3.79165e+03   -9.51392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81050e+04    3.76885e+05    9.48657e+05   -5.81469e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09069e+04   -5.86115e+06    1.18346e+06   -4.67769e+06   -1.86397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.11004e+02    1.56373e+01    4.84545e-06

           Step           Time
       13380000    26760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12922e+04    6.00893e+04    4.11053e+04    3.63988e+03   -9.39700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81726e+04    3.76935e+05    9.53788e+05   -5.81659e+04   -7.31530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10096e+04   -5.86683e+06    1.18085e+06   -4.68598e+06   -1.86379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.11141e+02    6.13989e+01    4.88308e-06

           Step           Time
       13385000    26770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14917e+04    6.01728e+04    4.10864e+04    3.78384e+03   -9.49650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82940e+04    3.76362e+05    9.51546e+05   -5.81599e+04   -7.30693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11863e+04   -5.86066e+06    1.17783e+06   -4.68283e+06   -1.86368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11668e+02   -2.11098e+02    5.13682e+01    4.83366e-06

           Step           Time
       13390000    26780.00000

Writing checkpoint, step 13390000 at Tue Sep 19 03:18:49 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17054e+04    5.98334e+04    4.13009e+04    3.71560e+03   -9.49309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84560e+04    3.77242e+05    9.48184e+05   -5.81211e+04   -7.30107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10261e+04   -5.85722e+06    1.18313e+06   -4.67409e+06   -1.86368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.10817e+02   -5.93793e+00    4.82260e-06

           Step           Time
       13395000    26790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12930e+04    5.96509e+04    4.12445e+04    3.68993e+03   -9.55893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83522e+04    3.77958e+05    9.44367e+05   -5.82224e+04   -7.30233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06465e+04   -5.86291e+06    1.18299e+06   -4.67992e+06   -1.86360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.11551e+02    8.23752e+00    4.81884e-06

           Step           Time
       13400000    26800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13111e+04    5.99535e+04    4.12590e+04    3.61222e+03   -9.57953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83342e+04    3.76924e+05    9.51239e+05   -5.81912e+04   -7.31181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08776e+04   -5.86607e+06    1.18549e+06   -4.68058e+06   -1.86350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.11324e+02    4.94802e+01    4.81196e-06

           Step           Time
       13405000    26810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18452e+04    6.09599e+04    4.07327e+04    3.73962e+03   -9.56327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81758e+04    3.76236e+05    9.55121e+05   -5.81478e+04   -7.31304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09399e+04   -5.86300e+06    1.18629e+06   -4.67672e+06   -1.86334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13906e+02   -2.11010e+02    6.81537e+01    4.85293e-06

           Step           Time
       13410000    26820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16958e+04    5.96213e+04    4.13508e+04    3.64410e+03   -9.47970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80736e+04    3.77611e+05    9.48226e+05   -5.81907e+04   -7.30921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09952e+04   -5.86566e+06    1.18307e+06   -4.68259e+06   -1.86334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.11321e+02   -1.36012e+01    4.83377e-06

           Step           Time
       13415000    26830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19377e+04    6.02478e+04    4.12586e+04    3.53765e+03   -9.70160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81544e+04    3.77619e+05    9.44825e+05   -5.80594e+04   -7.29989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09065e+04   -5.85916e+06    1.18188e+06   -4.67728e+06   -1.86314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.10370e+02   -3.53687e+01    4.85979e-06

           Step           Time
       13420000    26840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19109e+04    5.95902e+04    4.13164e+04    3.68486e+03   -9.62246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82217e+04    3.77272e+05    9.46229e+05   -5.81412e+04   -7.30035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08763e+04   -5.85901e+06    1.18118e+06   -4.67783e+06   -1.86309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.10962e+02   -1.97570e+01    4.75233e-06

           Step           Time
       13425000    26850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20981e+04    5.98438e+04    4.13811e+04    3.73013e+03   -9.90359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80872e+04    3.76827e+05    9.48938e+05   -5.82021e+04   -7.30496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12638e+04   -5.86090e+06    1.18266e+06   -4.67824e+06   -1.86302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.11403e+02    2.73018e+01    4.84694e-06

           Step           Time
       13430000    26860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17156e+04    5.97007e+04    4.12016e+04    3.67080e+03   -9.68082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81836e+04    3.76988e+05    9.48158e+05   -5.81839e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10861e+04   -5.86130e+06    1.18236e+06   -4.67894e+06   -1.86300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11271e+02    1.77199e+01    4.90809e-06

           Step           Time
       13435000    26870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13193e+04    5.94991e+04    4.13024e+04    3.76039e+03   -9.80301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82691e+04    3.77184e+05    9.45778e+05   -5.81630e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08797e+04   -5.86534e+06    1.17653e+06   -4.68881e+06   -1.86287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11324e+02   -2.11120e+02   -3.78968e+01    4.80950e-06

           Step           Time
       13440000    26880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17791e+04    6.00573e+04    4.11158e+04    3.52707e+03   -9.64845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81710e+04    3.76487e+05    9.47454e+05   -5.81654e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10145e+04   -5.86224e+06    1.18275e+06   -4.67949e+06   -1.86276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.11137e+02   -2.19890e+01    4.81419e-06

           Step           Time
       13445000    26890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14648e+04    6.00578e+04    4.12308e+04    3.65037e+03   -9.63238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84210e+04    3.76572e+05    9.47466e+05   -5.81633e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10884e+04   -5.86069e+06    1.18232e+06   -4.67837e+06   -1.86271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.11122e+02    3.35192e+01    4.79239e-06

           Step           Time
       13450000    26900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18135e+04    5.99297e+04    4.12103e+04    3.63977e+03   -9.61491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82185e+04    3.76513e+05    9.48116e+05   -5.81051e+04   -7.30132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14562e+04   -5.85814e+06    1.17995e+06   -4.67819e+06   -1.86264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12231e+02   -2.10701e+02   -2.94665e+01    4.79553e-06

           Step           Time
       13455000    26910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12425e+04    5.98197e+04    4.14716e+04    3.69361e+03   -9.53317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84392e+04    3.77429e+05    9.46720e+05   -5.81550e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13562e+04   -5.86306e+06    1.18332e+06   -4.67975e+06   -1.86257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11062e+02   -1.32152e+01    4.73893e-06

           Step           Time
       13460000    26920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16075e+04    6.04256e+04    4.12945e+04    3.52758e+03   -9.61604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83815e+04    3.76026e+05    9.43462e+05   -5.81476e+04   -7.29917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08558e+04   -5.86135e+06    1.18478e+06   -4.67658e+06   -1.86254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13507e+02   -2.11009e+02   -1.66993e+01    4.77186e-06

           Step           Time
       13465000    26930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16687e+04    6.02667e+04    4.13322e+04    3.68621e+03   -9.71511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79609e+04    3.77239e+05    9.48251e+05   -5.81224e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12376e+04   -5.85872e+06    1.18138e+06   -4.67734e+06   -1.86238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.10825e+02   -3.86436e+00    4.75704e-06

           Step           Time
       13470000    26940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14545e+04    6.03090e+04    4.13018e+04    3.60253e+03   -9.46279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82530e+04    3.76519e+05    9.47093e+05   -5.81734e+04   -7.30190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11989e+04   -5.85980e+06    1.18260e+06   -4.67720e+06   -1.86238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.11195e+02    3.21924e+01    4.70567e-06

           Step           Time
       13475000    26950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15801e+04    6.01856e+04    4.13435e+04    3.65324e+03   -9.74436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81408e+04    3.76817e+05    9.46645e+05   -5.82004e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09784e+04   -5.86292e+06    1.18048e+06   -4.68244e+06   -1.86228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12369e+02   -2.11391e+02   -4.18288e+00    4.75870e-06

           Step           Time
       13480000    26960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16537e+04    6.01475e+04    4.10033e+04    3.77380e+03   -9.58874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83401e+04    3.77644e+05    9.45320e+05   -5.80708e+04   -7.29750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08334e+04   -5.85644e+06    1.18134e+06   -4.67509e+06   -1.86218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.10452e+02   -2.07460e+01    4.81406e-06

           Step           Time
       13485000    26970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21701e+04    6.02900e+04    4.08871e+04    3.80589e+03   -9.42788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81111e+04    3.76917e+05    9.50284e+05   -5.81420e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14469e+04   -5.85884e+06    1.18179e+06   -4.67705e+06   -1.86205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10968e+02    3.37735e+01    4.82998e-06

           Step           Time
       13490000    26980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14351e+04    5.93351e+04    4.09766e+04    3.62797e+03   -9.64421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84388e+04    3.78110e+05    9.51232e+05   -5.81660e+04   -7.31255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10881e+04   -5.86612e+06    1.17942e+06   -4.68670e+06   -1.86205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12089e+02   -2.11142e+02    3.54607e+01    4.70283e-06

           Step           Time
       13495000    26990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14620e+04    6.04305e+04    4.12227e+04    3.74815e+03   -9.63065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81944e+04    3.77254e+05    9.47739e+05   -5.81923e+04   -7.30255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10455e+04   -5.85928e+06    1.18284e+06   -4.67644e+06   -1.86190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.11332e+02    1.66345e+01    4.77536e-06

           Step           Time
       13500000    27000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16383e+04    5.98887e+04    4.09996e+04    3.64355e+03   -9.58343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81829e+04    3.77025e+05    9.45590e+05   -5.81461e+04   -7.30015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13660e+04   -5.85955e+06    1.18377e+06   -4.67578e+06   -1.86178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.10997e+02   -1.47723e+01    4.76796e-06

           Step           Time
       13505000    27010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17889e+04    6.06096e+04    4.10899e+04    3.66592e+03   -9.64518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82398e+04    3.76505e+05    9.49041e+05   -5.81246e+04   -7.30160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11880e+04   -5.85724e+06    1.18248e+06   -4.67476e+06   -1.86171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.10842e+02    1.09354e+01    4.73736e-06

           Step           Time
       13510000    27020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16532e+04    6.06515e+04    4.12476e+04    3.74332e+03   -9.61409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81334e+04    3.76905e+05    9.47280e+05   -5.81336e+04   -7.29928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11252e+04   -5.85629e+06    1.18196e+06   -4.67433e+06   -1.86162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12761e+02   -2.10907e+02   -7.24436e+00    4.81774e-06

           Step           Time
       13515000    27030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22163e+04    6.01179e+04    4.10307e+04    3.67445e+03   -9.66639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80181e+04    3.76609e+05    9.45980e+05   -5.81131e+04   -7.30458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09231e+04   -5.86378e+06    1.18110e+06   -4.68268e+06   -1.86157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.10759e+02   -9.17185e+01    4.81437e-06

           Step           Time
       13520000    27040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19920e+04    5.97692e+04    4.11024e+04    3.67009e+03   -9.74405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82957e+04    3.76705e+05    9.50808e+05   -5.81621e+04   -7.30776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08059e+04   -5.86252e+06    1.18019e+06   -4.68233e+06   -1.86141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.11114e+02    1.98203e+01    4.87388e-06

           Step           Time
       13525000    27050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11840e+04    6.03207e+04    4.12988e+04    3.70624e+03   -9.66383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82674e+04    3.76242e+05    9.48820e+05   -5.81043e+04   -7.30751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11878e+04   -5.86425e+06    1.18533e+06   -4.67892e+06   -1.86145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.10695e+02    2.62886e+01    4.74409e-06

           Step           Time
       13530000    27060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22032e+04    6.01839e+04    4.09976e+04    3.70729e+03   -9.47342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81619e+04    3.76818e+05    9.43169e+05   -5.81361e+04   -7.29704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09241e+04   -5.85848e+06    1.17959e+06   -4.67889e+06   -1.86127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12135e+02   -2.10925e+02   -8.17271e+01    4.76082e-06

           Step           Time
       13535000    27070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19409e+04    6.03662e+04    4.13808e+04    3.66441e+03   -9.54848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83589e+04    3.76562e+05    9.49226e+05   -5.81324e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15933e+04   -5.85688e+06    1.18401e+06   -4.67287e+06   -1.86114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.10898e+02    4.33046e+01    4.74846e-06

           Step           Time
       13540000    27080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17625e+04    6.04852e+04    4.10817e+04    3.78050e+03   -9.55277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81919e+04    3.76899e+05    9.43605e+05   -5.81934e+04   -7.30147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08470e+04   -5.86256e+06    1.18484e+06   -4.67772e+06   -1.86113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.11340e+02   -6.60038e+01    4.77326e-06

           Step           Time
       13545000    27090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17938e+04    6.02010e+04    4.09353e+04    3.64275e+03   -9.61945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82754e+04    3.76667e+05    9.52595e+05   -5.81390e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07985e+04   -5.86011e+06    1.18190e+06   -4.67821e+06   -1.86103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.10946e+02    1.03658e+02    4.78120e-06

           Step           Time
       13550000    27100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13388e+04    6.03223e+04    4.10716e+04    3.80940e+03   -9.39680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82678e+04    3.76993e+05    9.51646e+05   -5.81645e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09228e+04   -5.85944e+06    1.18389e+06   -4.67556e+06   -1.86098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.11131e+02    4.78074e+01    4.85476e-06

           Step           Time
       13555000    27110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14030e+04    5.99580e+04    4.12551e+04    3.68373e+03   -9.57988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84470e+04    3.76926e+05    9.49799e+05   -5.82152e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09094e+04   -5.85852e+06    1.18359e+06   -4.67493e+06   -1.86085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.11499e+02    8.96345e+01    4.70220e-06

Writing checkpoint, step 13555500 at Tue Sep 19 03:33:49 2023


           Step           Time
       13560000    27120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18896e+04    6.05713e+04    4.13038e+04    3.72201e+03   -9.58247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82355e+04    3.76490e+05    9.45446e+05   -5.81460e+04   -7.30045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13363e+04   -5.85918e+06    1.18149e+06   -4.67769e+06   -1.86072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.10997e+02   -3.33082e+00    4.86338e-06

           Step           Time
       13565000    27130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16812e+04    5.97512e+04    4.12381e+04    3.63376e+03   -9.45861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82191e+04    3.77127e+05    9.52086e+05   -5.81390e+04   -7.30989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10747e+04   -5.86268e+06    1.18411e+06   -4.67857e+06   -1.86077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.10946e+02    2.39977e+01    4.80886e-06

           Step           Time
       13570000    27140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17034e+04    5.91066e+04    4.10046e+04    3.68439e+03   -9.55752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81309e+04    3.77496e+05    9.48908e+05   -5.81314e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12356e+04   -5.86371e+06    1.17928e+06   -4.68444e+06   -1.86069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12052e+02   -2.10891e+02   -4.54866e+00    4.78468e-06

           Step           Time
       13575000    27150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13231e+04    6.02462e+04    4.13026e+04    3.61648e+03   -9.63783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83523e+04    3.77628e+05    9.50197e+05   -5.81413e+04   -7.30950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11700e+04   -5.86345e+06    1.18679e+06   -4.67666e+06   -1.86063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14039e+02   -2.10963e+02    3.63284e+01    4.90074e-06

           Step           Time
       13580000    27160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15180e+04    6.01598e+04    4.09672e+04    3.54711e+03   -9.76626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81226e+04    3.77267e+05    9.41799e+05   -5.81274e+04   -7.29766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10093e+04   -5.86116e+06    1.18297e+06   -4.67819e+06   -1.86054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.10862e+02   -4.06646e+01    4.90415e-06

           Step           Time
       13585000    27170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15788e+04    6.05731e+04    4.10315e+04    3.74789e+03   -9.73862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84190e+04    3.77294e+05    9.48258e+05   -5.81146e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09828e+04   -5.86076e+06    1.18400e+06   -4.67676e+06   -1.86039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.10769e+02    4.07585e+01    4.84754e-06

           Step           Time
       13590000    27180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09244e+04    6.01745e+04    4.10007e+04    3.71360e+03   -9.52875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84250e+04    3.78008e+05    9.49693e+05   -5.81808e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12896e+04   -5.86154e+06    1.17779e+06   -4.68375e+06   -1.86024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11659e+02   -2.11249e+02    3.68951e+01    4.75334e-06

           Step           Time
       13595000    27190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17742e+04    6.04695e+04    4.09942e+04    3.69295e+03   -9.51295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83381e+04    3.76950e+05    9.44925e+05   -5.81198e+04   -7.30056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09500e+04   -5.86010e+06    1.18178e+06   -4.67832e+06   -1.86011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.10807e+02   -5.60077e+01    4.83528e-06

           Step           Time
       13600000    27200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20329e+04    6.06470e+04    4.13097e+04    3.86621e+03   -9.67620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81987e+04    3.77054e+05    9.47820e+05   -5.81292e+04   -7.30096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13679e+04   -5.85647e+06    1.18330e+06   -4.67318e+06   -1.86005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.10875e+02    3.89860e+01    4.80721e-06

           Step           Time
       13605000    27210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16803e+04    6.07379e+04    4.09251e+04    3.68094e+03   -9.49975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82405e+04    3.77197e+05    9.46307e+05   -5.81789e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08654e+04   -5.86123e+06    1.18357e+06   -4.67766e+06   -1.86002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11235e+02   -6.81400e+00    4.78736e-06

           Step           Time
       13610000    27220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16149e+04    6.04132e+04    4.12575e+04    3.73619e+03   -9.72368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82383e+04    3.77146e+05    9.45060e+05   -5.81862e+04   -7.29748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12364e+04   -5.85668e+06    1.18155e+06   -4.67514e+06   -1.85990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.11288e+02    3.33827e+01    4.84680e-06

           Step           Time
       13615000    27230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14393e+04    6.04648e+04    4.12524e+04    3.72995e+03   -9.40305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84907e+04    3.77188e+05    9.46393e+05   -5.81385e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09182e+04   -5.85885e+06    1.18398e+06   -4.67487e+06   -1.85989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.10942e+02    1.48329e+01    4.81385e-06

           Step           Time
       13620000    27240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19268e+04    6.05306e+04    4.11135e+04    3.69522e+03   -9.59417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82376e+04    3.76646e+05    9.46812e+05   -5.81032e+04   -7.29953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07884e+04   -5.85748e+06    1.18596e+06   -4.67152e+06   -1.85983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13821e+02   -2.10687e+02   -5.17543e+01    4.83388e-06

           Step           Time
       13625000    27250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20846e+04    6.08754e+04    4.12632e+04    3.71026e+03   -9.71719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82877e+04    3.76494e+05    9.50518e+05   -5.81188e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11114e+04   -5.86056e+06    1.18192e+06   -4.67864e+06   -1.85963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.10800e+02    1.92049e+01    4.77191e-06

           Step           Time
       13630000    27260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15469e+04    5.97568e+04    4.11949e+04    3.59897e+03   -9.55021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83136e+04    3.76664e+05    9.53896e+05   -5.81425e+04   -7.31380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10908e+04   -5.86543e+06    1.18148e+06   -4.68395e+06   -1.85964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.10972e+02    6.27599e+01    4.83449e-06

           Step           Time
       13635000    27270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14288e+04    6.01892e+04    4.09820e+04    3.74694e+03   -9.76463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81231e+04    3.76367e+05    9.46968e+05   -5.81206e+04   -7.30144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12368e+04   -5.86029e+06    1.18033e+06   -4.67996e+06   -1.85958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12329e+02   -2.10813e+02   -1.40030e+01    4.79527e-06

           Step           Time
       13640000    27280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20217e+04    5.94132e+04    4.12054e+04    3.72307e+03   -9.64591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78447e+04    3.76905e+05    9.50625e+05   -5.81735e+04   -7.30893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10717e+04   -5.86394e+06    1.18350e+06   -4.68044e+06   -1.85950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.11196e+02   -2.56214e+01    4.75825e-06

           Step           Time
       13645000    27290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15992e+04    6.02886e+04    4.12794e+04    3.65280e+03   -9.53286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80236e+04    3.77118e+05    9.44874e+05   -5.81667e+04   -7.29817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13112e+04   -5.85772e+06    1.18218e+06   -4.67555e+06   -1.85926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.11147e+02   -2.33900e+01    4.72948e-06

           Step           Time
       13650000    27300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20143e+04    6.00352e+04    4.15812e+04    3.70582e+03   -9.58161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83012e+04    3.76072e+05    9.48199e+05   -5.80883e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09445e+04   -5.86190e+06    1.18746e+06   -4.67444e+06   -1.85931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14216e+02   -2.10579e+02    2.36523e+00    4.86866e-06

           Step           Time
       13655000    27310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17636e+04    6.07285e+04    4.14866e+04    3.73910e+03   -9.64803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80132e+04    3.77386e+05    9.46692e+05   -5.81093e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13500e+04   -5.86178e+06    1.18856e+06   -4.67322e+06   -1.85921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14509e+02   -2.10731e+02   -5.54532e+01    4.83109e-06

           Step           Time
       13660000    27320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18833e+04    6.03752e+04    4.10283e+04    3.61333e+03   -9.61708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83107e+04    3.76982e+05    9.44074e+05   -5.81180e+04   -7.29927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10434e+04   -5.85969e+06    1.18464e+06   -4.67505e+06   -1.85909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.10794e+02   -5.88164e+01    4.79277e-06

           Step           Time
       13665000    27330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15666e+04    5.98355e+04    4.09421e+04    3.75300e+03   -9.61936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83500e+04    3.76667e+05    9.44784e+05   -5.81696e+04   -7.30224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09655e+04   -5.86317e+06    1.18246e+06   -4.68071e+06   -1.85907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.11168e+02   -3.15412e+01    4.80545e-06

           Step           Time
       13670000    27340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15327e+04    5.98554e+04    4.13344e+04    3.66222e+03   -9.74436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81803e+04    3.77311e+05    9.46398e+05   -5.82073e+04   -7.30379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09236e+04   -5.86255e+06    1.18217e+06   -4.68038e+06   -1.85894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.11442e+02    1.61527e+01    4.78911e-06

           Step           Time
       13675000    27350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12866e+04    6.01271e+04    4.11303e+04    3.42012e+03   -9.79535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83624e+04    3.77448e+05    9.47202e+05   -5.81368e+04   -7.30479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10634e+04   -5.86268e+06    1.18259e+06   -4.68009e+06   -1.85889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.10930e+02   -1.39165e+01    4.83838e-06

           Step           Time
       13680000    27360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17871e+04    6.08038e+04    4.12172e+04    3.71510e+03   -9.60774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80392e+04    3.77250e+05    9.52560e+05   -5.80727e+04   -7.31033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12031e+04   -5.86144e+06    1.18688e+06   -4.67456e+06   -1.85877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14063e+02   -2.10466e+02    6.32139e+01    4.84923e-06

           Step           Time
       13685000    27370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15429e+04    6.02263e+04    4.13608e+04    3.71003e+03   -9.72299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82187e+04    3.77576e+05    9.46961e+05   -5.81208e+04   -7.29808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08164e+04   -5.85552e+06    1.18146e+06   -4.67406e+06   -1.85875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.10814e+02    3.06399e+01    4.71509e-06

           Step           Time
       13690000    27380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13106e+04    5.98546e+04    4.10900e+04    3.68254e+03   -9.58908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82309e+04    3.77613e+05    9.47241e+05   -5.81841e+04   -7.30274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12097e+04   -5.86028e+06    1.18300e+06   -4.67728e+06   -1.85878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.11273e+02    3.78709e+00    4.86277e-06

           Step           Time
       13695000    27390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15871e+04    5.92795e+04    4.10132e+04    3.72756e+03   -9.45404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82224e+04    3.77629e+05    9.51693e+05   -5.81635e+04   -7.31270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08952e+04   -5.86628e+06    1.18381e+06   -4.68246e+06   -1.85859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11124e+02    1.08150e+00    4.87066e-06

           Step           Time
       13700000    27400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16976e+04    6.01290e+04    4.09033e+04    3.58206e+03   -9.65326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80706e+04    3.76939e+05    9.46721e+05   -5.81503e+04   -7.29974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12117e+04   -5.85829e+06    1.18491e+06   -4.67337e+06   -1.85860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.11028e+02   -3.46783e+01    4.86661e-06

           Step           Time
       13705000    27410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17141e+04    6.02430e+04    4.14279e+04    3.69175e+03   -9.78993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83888e+04    3.76085e+05    9.48813e+05   -5.82140e+04   -7.30665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11290e+04   -5.86316e+06    1.18007e+06   -4.68309e+06   -1.85831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.11490e+02    3.30855e+01    4.74550e-06

           Step           Time
       13710000    27420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18377e+04    5.97770e+04    4.14859e+04    3.80482e+03   -9.59056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82449e+04    3.77014e+05    9.43064e+05   -5.80714e+04   -7.29516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14887e+04   -5.85610e+06    1.18251e+06   -4.67359e+06   -1.85839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.10456e+02   -4.46619e+01    4.70346e-06

           Step           Time
       13715000    27430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16951e+04    6.05106e+04    4.11104e+04    3.70463e+03   -9.52567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83641e+04    3.76730e+05    9.49296e+05   -5.81955e+04   -7.30693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11868e+04   -5.86205e+06    1.18417e+06   -4.67788e+06   -1.85828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.11356e+02    3.33112e+01    4.81525e-06

           Step           Time
       13720000    27440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17844e+04    6.03212e+04    4.12537e+04    3.68392e+03   -9.65810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81815e+04    3.76903e+05    9.52156e+05   -5.82617e+04   -7.30618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09526e+04   -5.85886e+06    1.18348e+06   -4.67538e+06   -1.85822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.11836e+02    8.52327e+01    4.86831e-06

Writing checkpoint, step 13721000 at Tue Sep 19 03:48:49 2023


           Step           Time
       13725000    27450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15523e+04    6.02677e+04    4.08873e+04    3.73752e+03   -9.49601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83493e+04    3.77433e+05    9.48100e+05   -5.81954e+04   -7.30724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08606e+04   -5.86375e+06    1.18406e+06   -4.67969e+06   -1.85816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.11355e+02    3.23824e+01    4.82946e-06

           Step           Time
       13730000    27460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15829e+04    5.96212e+04    4.10289e+04    3.67016e+03   -9.58284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84146e+04    3.77549e+05    9.43426e+05   -5.81820e+04   -7.29874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12648e+04   -5.85994e+06    1.18153e+06   -4.67841e+06   -1.85805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.11258e+02   -4.15578e+01    4.75253e-06

           Step           Time
       13735000    27470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13277e+04    5.99326e+04    4.08287e+04    3.68278e+03   -9.63656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81417e+04    3.78474e+05    9.49536e+05   -5.81128e+04   -7.30986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10625e+04   -5.86463e+06    1.18302e+06   -4.68161e+06   -1.85795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.10756e+02   -7.23686e+00    4.80102e-06

           Step           Time
       13740000    27480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17685e+04    5.94250e+04    4.10466e+04    3.67490e+03   -9.52643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82093e+04    3.76821e+05    9.47424e+05   -5.81960e+04   -7.30181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10989e+04   -5.86007e+06    1.18045e+06   -4.67962e+06   -1.85784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12361e+02   -2.11359e+02   -1.04639e+01    4.78913e-06

           Step           Time
       13745000    27490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13616e+04    6.03231e+04    4.15348e+04    3.69789e+03   -9.76716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82129e+04    3.77074e+05    9.42656e+05   -5.81574e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11874e+04   -5.86549e+06    1.18488e+06   -4.68062e+06   -1.85781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.11079e+02   -5.17365e+01    4.83718e-06

           Step           Time
       13750000    27500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17516e+04    6.02825e+04    4.10939e+04    3.51251e+03   -9.79088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81948e+04    3.76730e+05    9.50139e+05   -5.81767e+04   -7.30600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08714e+04   -5.86139e+06    1.18412e+06   -4.67727e+06   -1.85776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.11220e+02    3.87167e+01    4.79927e-06

           Step           Time
       13755000    27510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17849e+04    6.03986e+04    4.13649e+04    3.74041e+03   -9.92462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84077e+04    3.76448e+05    9.49338e+05   -5.81288e+04   -7.30444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13335e+04   -5.85967e+06    1.18139e+06   -4.67828e+06   -1.85765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.10872e+02    1.09818e+01    4.76603e-06

           Step           Time
       13760000    27520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14367e+04    5.94537e+04    4.10217e+04    3.65206e+03   -9.88305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81251e+04    3.76368e+05    9.51359e+05   -5.81888e+04   -7.30987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10339e+04   -5.86549e+06    1.18057e+06   -4.68492e+06   -1.85766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12393e+02   -2.11307e+02    4.07431e+01    4.84378e-06

           Step           Time
       13765000    27530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16106e+04    6.00081e+04    4.12636e+04    3.66040e+03   -9.81851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83648e+04    3.76689e+05    9.48539e+05   -5.81287e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13803e+04   -5.85990e+06    1.18439e+06   -4.67551e+06   -1.85751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.10871e+02    4.30418e+01    4.77945e-06

           Step           Time
       13770000    27540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17025e+04    5.94929e+04    4.14581e+04    3.74031e+03   -9.68354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82901e+04    3.76913e+05    9.49536e+05   -5.80812e+04   -7.30232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08792e+04   -5.85807e+06    1.18201e+06   -4.67606e+06   -1.85746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.10528e+02    1.94105e+01    4.77426e-06

           Step           Time
       13775000    27550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16128e+04    6.04292e+04    4.12020e+04    3.78593e+03   -9.57947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82190e+04    3.76153e+05    9.46390e+05   -5.81084e+04   -7.29756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10850e+04   -5.85637e+06    1.18260e+06   -4.67377e+06   -1.85738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.10725e+02    2.25131e+01    4.79768e-06

           Step           Time
       13780000    27560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15296e+04    5.98531e+04    4.12545e+04    3.74490e+03   -9.62476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81643e+04    3.76409e+05    9.45732e+05   -5.82139e+04   -7.30233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10180e+04   -5.86246e+06    1.18307e+06   -4.67939e+06   -1.85730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.11489e+02   -2.18573e+01    4.75630e-06

           Step           Time
       13785000    27570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18552e+04    6.01356e+04    4.15787e+04    3.81544e+03   -9.74179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83544e+04    3.76803e+05    9.48788e+05   -5.82041e+04   -7.30457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09306e+04   -5.86025e+06    1.18389e+06   -4.67636e+06   -1.85719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.11418e+02    8.76386e+00    4.80163e-06

           Step           Time
       13790000    27580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15841e+04    6.09581e+04    4.08280e+04    3.62149e+03   -9.82918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82426e+04    3.76250e+05    9.44704e+05   -5.81310e+04   -7.29926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12478e+04   -5.85978e+06    1.18304e+06   -4.67674e+06   -1.85718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.10888e+02   -5.24651e+01    4.74946e-06

           Step           Time
       13795000    27590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18015e+04    6.03636e+04    4.14497e+04    3.65948e+03   -9.81923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80552e+04    3.75722e+05    9.45165e+05   -5.80344e+04   -7.29560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13488e+04   -5.85589e+06    1.18422e+06   -4.67167e+06   -1.85710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.10189e+02   -5.32753e+01    4.74660e-06

           Step           Time
       13800000    27600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15299e+04    6.03802e+04    4.12405e+04    3.68736e+03   -9.60456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81963e+04    3.76331e+05    9.49382e+05   -5.80830e+04   -7.30421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12699e+04   -5.85988e+06    1.18533e+06   -4.67454e+06   -1.85697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13654e+02   -2.10541e+02    1.47044e+01    4.82101e-06

           Step           Time
       13805000    27610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19028e+04    6.05002e+04    4.14946e+04    3.63702e+03   -9.64868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80510e+04    3.75815e+05    9.47532e+05   -5.81546e+04   -7.29939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09322e+04   -5.85733e+06    1.18532e+06   -4.67201e+06   -1.85685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13652e+02   -2.11059e+02   -5.68443e+00    4.76504e-06

           Step           Time
       13810000    27620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16364e+04    5.97563e+04    4.13814e+04    3.74708e+03   -9.62002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81495e+04    3.76618e+05    9.49755e+05   -5.81654e+04   -7.30671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12289e+04   -5.86222e+06    1.18310e+06   -4.67911e+06   -1.85678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.11137e+02    1.99542e+01    4.72654e-06

           Step           Time
       13815000    27630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19435e+04    6.01652e+04    4.12178e+04    3.66607e+03   -9.59945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83134e+04    3.75919e+05    9.52103e+05   -5.81281e+04   -7.30653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10149e+04   -5.85991e+06    1.18228e+06   -4.67763e+06   -1.85666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.10867e+02    5.63579e+01    4.67718e-06

           Step           Time
       13820000    27640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18266e+04    5.98096e+04    4.08180e+04    3.69855e+03   -9.42120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82627e+04    3.76589e+05    9.43190e+05   -5.80515e+04   -7.29740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09298e+04   -5.85974e+06    1.18096e+06   -4.67879e+06   -1.85660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.10312e+02   -8.02789e+01    4.67322e-06

           Step           Time
       13825000    27650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14581e+04    6.11863e+04    4.09079e+04    3.86068e+03   -9.77200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81026e+04    3.76329e+05    9.50930e+05   -5.81685e+04   -7.30757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11448e+04   -5.86159e+06    1.18436e+06   -4.67723e+06   -1.85653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.11160e+02    3.35936e+01    4.74562e-06

           Step           Time
       13830000    27660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16590e+04    6.00308e+04    4.10515e+04    3.78671e+03   -9.55175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81943e+04    3.75472e+05    9.44655e+05   -5.81984e+04   -7.30163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09232e+04   -5.86360e+06    1.18258e+06   -4.68102e+06   -1.85652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.11377e+02   -6.17918e+01    4.79733e-06

           Step           Time
       13835000    27670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16384e+04    6.02375e+04    4.10746e+04    3.49673e+03   -9.83383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82161e+04    3.75768e+05    9.45145e+05   -5.81705e+04   -7.30409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08839e+04   -5.86564e+06    1.18039e+06   -4.68524e+06   -1.85638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.11174e+02   -5.09660e+01    4.75703e-06

           Step           Time
       13840000    27680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18044e+04    6.07111e+04    4.12214e+04    3.79661e+03   -9.88267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81917e+04    3.76613e+05    9.49371e+05   -5.81642e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11007e+04   -5.85971e+06    1.18319e+06   -4.67652e+06   -1.85628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.11129e+02    3.21386e+01    4.81004e-06

           Step           Time
       13845000    27690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16293e+04    6.03672e+04    4.10963e+04    3.65452e+03   -9.78702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84152e+04    3.76672e+05    9.48986e+05   -5.81713e+04   -7.30308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13257e+04   -5.85889e+06    1.18110e+06   -4.67779e+06   -1.85617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.11180e+02    2.75438e+01    4.74713e-06

           Step           Time
       13850000    27700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20772e+04    5.99606e+04    4.11944e+04    3.89263e+03   -9.79696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81487e+04    3.76309e+05    9.44655e+05   -5.81158e+04   -7.29646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11567e+04   -5.85698e+06    1.18416e+06   -4.67282e+06   -1.85611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.10778e+02   -5.32469e+01    4.70113e-06

           Step           Time
       13855000    27710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17109e+04    6.00785e+04    4.13914e+04    3.69108e+03   -9.64584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83048e+04    3.75796e+05    9.49116e+05   -5.81665e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09234e+04   -5.85867e+06    1.18123e+06   -4.67744e+06   -1.85603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.11145e+02    9.95019e+00    4.72754e-06

           Step           Time
       13860000    27720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21128e+04    6.00704e+04    4.09952e+04    3.67661e+03   -9.60818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81204e+04    3.77377e+05    9.48178e+05   -5.81874e+04   -7.31202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09575e+04   -5.86832e+06    1.18432e+06   -4.68401e+06   -1.85596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13385e+02   -2.11297e+02   -5.95555e+01    4.72594e-06

           Step           Time
       13865000    27730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18980e+04    6.00384e+04    4.11211e+04    3.65576e+03   -9.75446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83333e+04    3.76946e+05    9.46221e+05   -5.80923e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13955e+04   -5.85976e+06    1.18401e+06   -4.67575e+06   -1.85588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.10608e+02   -1.42158e+01    4.81751e-06

           Step           Time
       13870000    27740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15448e+04    6.07083e+04    4.11838e+04    3.76880e+03   -9.52997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81644e+04    3.76698e+05    9.46100e+05   -5.80820e+04   -7.29929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10534e+04   -5.85768e+06    1.18528e+06   -4.67240e+06   -1.85579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13641e+02   -2.10533e+02   -4.65559e+01    4.69594e-06

           Step           Time
       13875000    27750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12912e+04    6.02501e+04    4.10749e+04    3.64277e+03   -9.62431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82465e+04    3.76250e+05    9.50078e+05   -5.80659e+04   -7.30769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13791e+04   -5.86317e+06    1.18128e+06   -4.68188e+06   -1.85562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.10417e+02    7.21935e+00    4.76372e-06

           Step           Time
       13880000    27760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21255e+04    5.92468e+04    4.09806e+04    3.67312e+03   -9.67614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82089e+04    3.77332e+05    9.48335e+05   -5.81103e+04   -7.30460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11124e+04   -5.86138e+06    1.18301e+06   -4.67836e+06   -1.85556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13039e+02   -2.10738e+02   -4.09214e+01    4.72028e-06

           Step           Time
       13885000    27770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11783e+04    5.96360e+04    4.13686e+04    3.51871e+03   -9.73132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82547e+04    3.76789e+05    9.49951e+05   -5.81122e+04   -7.30827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09583e+04   -5.86446e+06    1.18358e+06   -4.68088e+06   -1.85555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.10752e+02    3.27526e+01    4.75848e-06

Writing checkpoint, step 13886600 at Tue Sep 19 04:03:49 2023


           Step           Time
       13890000    27780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20924e+04    6.01774e+04    4.11179e+04    3.61104e+03   -9.68193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82302e+04    3.77609e+05    9.47385e+05   -5.82422e+04   -7.30474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11747e+04   -5.86126e+06    1.18260e+06   -4.67866e+06   -1.85532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.11694e+02    2.04711e+01    4.71179e-06

           Step           Time
       13895000    27790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18673e+04    6.03791e+04    4.11848e+04    3.60149e+03   -9.65762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82795e+04    3.77280e+05    9.49767e+05   -5.81577e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09865e+04   -5.85855e+06    1.18124e+06   -4.67731e+06   -1.85529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.11082e+02    7.38464e+01    4.73218e-06

           Step           Time
       13900000    27800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19097e+04    6.03126e+04    4.10559e+04    3.73372e+03   -9.62671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81845e+04    3.76604e+05    9.46778e+05   -5.81423e+04   -7.29967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08711e+04   -5.85799e+06    1.18522e+06   -4.67277e+06   -1.85524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.10970e+02   -4.33734e+01    4.79508e-06

           Step           Time
       13905000    27810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19029e+04    6.05164e+04    4.14437e+04    3.81947e+03   -9.87167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81918e+04    3.77200e+05    9.51190e+05   -5.81926e+04   -7.30780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08710e+04   -5.86073e+06    1.18072e+06   -4.68001e+06   -1.85513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12434e+02   -2.11335e+02    3.82052e+01    4.70053e-06

           Step           Time
       13910000    27820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20496e+04    5.98673e+04    4.10713e+04    3.61170e+03   -9.54783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82137e+04    3.76641e+05    9.47061e+05   -5.80946e+04   -7.29832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11158e+04   -5.85633e+06    1.18224e+06   -4.67408e+06   -1.85505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.10625e+02   -2.23478e+01    4.68301e-06

           Step           Time
       13915000    27830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15927e+04    5.99985e+04    4.13384e+04    3.70879e+03   -9.54803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83560e+04    3.77808e+05    9.44128e+05   -5.81648e+04   -7.30177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09578e+04   -5.86159e+06    1.18121e+06   -4.68038e+06   -1.85492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.11133e+02   -3.22283e+01    4.77388e-06

           Step           Time
       13920000    27840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14707e+04    5.98284e+04    4.10153e+04    3.67209e+03   -9.71236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83085e+04    3.78488e+05    9.47589e+05   -5.81206e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09375e+04   -5.86017e+06    1.17960e+06   -4.68057e+06   -1.85482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12138e+02   -2.10812e+02    1.36325e+01    4.64450e-06

           Step           Time
       13925000    27850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16683e+04    6.02202e+04    4.13985e+04    3.85509e+03   -9.60450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80262e+04    3.76451e+05    9.48939e+05   -5.82174e+04   -7.30879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09890e+04   -5.86507e+06    1.18043e+06   -4.68464e+06   -1.85481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12356e+02   -2.11514e+02    2.24837e+01    4.69595e-06

           Step           Time
       13930000    27860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15387e+04    6.04198e+04    4.06476e+04    3.52117e+03   -9.49302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82236e+04    3.77905e+05    9.44572e+05   -5.81570e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10335e+04   -5.86577e+06    1.18726e+06   -4.67851e+06   -1.85474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14163e+02   -2.11076e+02   -5.60062e+01    4.79851e-06

           Step           Time
       13935000    27870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21251e+04    6.05045e+04    4.13347e+04    3.70522e+03   -9.66183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79981e+04    3.78006e+05    9.50871e+05   -5.82068e+04   -7.30842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15330e+04   -5.86021e+06    1.18765e+06   -4.67256e+06   -1.85456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14267e+02   -2.11438e+02    1.69817e+01    4.70912e-06

           Step           Time
       13940000    27880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17335e+04    6.01714e+04    4.12082e+04    3.62922e+03   -9.74832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80890e+04    3.77080e+05    9.53754e+05   -5.82249e+04   -7.31180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10479e+04   -5.86306e+06    1.18300e+06   -4.68006e+06   -1.85455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.11569e+02    9.49177e+01    4.78058e-06

           Step           Time
       13945000    27890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17911e+04    6.02725e+04    4.12090e+04    3.66494e+03   -9.66452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81976e+04    3.77589e+05    9.48075e+05   -5.81781e+04   -7.30771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13468e+04   -5.86341e+06    1.18327e+06   -4.68013e+06   -1.85444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.11230e+02    6.42892e+00    4.69084e-06

           Step           Time
       13950000    27900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19830e+04    6.02254e+04    4.09796e+04    3.64580e+03   -9.74985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81438e+04    3.77470e+05    9.46103e+05   -5.81810e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09282e+04   -5.85867e+06    1.18549e+06   -4.67318e+06   -1.85439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13696e+02   -2.11251e+02   -1.31602e+01    4.72432e-06

           Step           Time
       13955000    27910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18131e+04    6.04963e+04    4.13274e+04    3.82324e+03   -9.54896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83096e+04    3.77432e+05    9.45128e+05   -5.81372e+04   -7.30114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10783e+04   -5.85942e+06    1.18434e+06   -4.67509e+06   -1.85428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.10933e+02   -5.88590e+01    4.81756e-06

           Step           Time
       13960000    27920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14265e+04    6.02827e+04    4.11409e+04    3.61524e+03   -9.79335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83466e+04    3.77732e+05    9.46202e+05   -5.81494e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10904e+04   -5.86323e+06    1.18312e+06   -4.68011e+06   -1.85420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.11021e+02   -2.01193e+01    4.67457e-06

           Step           Time
       13965000    27930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14651e+04    6.02649e+04    4.11675e+04    3.71086e+03   -9.78359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81190e+04    3.76762e+05    9.49572e+05   -5.80801e+04   -7.30553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12647e+04   -5.86107e+06    1.18177e+06   -4.67930e+06   -1.85419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.10520e+02   -2.29274e+01    4.65939e-06

           Step           Time
       13970000    27940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11913e+04    6.01147e+04    4.10210e+04    3.63417e+03   -9.71888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83859e+04    3.77671e+05    9.44237e+05   -5.81501e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11286e+04   -5.86485e+06    1.17960e+06   -4.68526e+06   -1.85406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12136e+02   -2.11026e+02   -2.76448e+01    4.75180e-06

           Step           Time
       13975000    27950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14104e+04    5.99049e+04    4.10797e+04    3.66847e+03   -9.63451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82329e+04    3.77238e+05    9.45914e+05   -5.81548e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11077e+04   -5.86172e+06    1.18192e+06   -4.67980e+06   -1.85402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.11061e+02   -2.50179e+01    4.82802e-06

           Step           Time
       13980000    27960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19829e+04    6.04674e+04    4.08580e+04    3.79903e+03   -9.70587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83841e+04    3.76958e+05    9.48516e+05   -5.80622e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11400e+04   -5.85893e+06    1.18474e+06   -4.67419e+06   -1.85393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.10390e+02   -2.34601e+01    4.80868e-06

           Step           Time
       13985000    27970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15298e+04    5.96973e+04    4.14412e+04    3.65764e+03   -9.53400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82800e+04    3.77320e+05    9.47145e+05   -5.82016e+04   -7.30181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10274e+04   -5.85945e+06    1.18389e+06   -4.67555e+06   -1.85394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.11400e+02    2.28185e+01    4.88476e-06

           Step           Time
       13990000    27980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13717e+04    5.95357e+04    4.11914e+04    3.64595e+03   -9.65879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81801e+04    3.77090e+05    9.47910e+05   -5.81641e+04   -7.30913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08236e+04   -5.86721e+06    1.17984e+06   -4.68737e+06   -1.85382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12200e+02   -2.11128e+02   -3.73297e+01    4.74579e-06

           Step           Time
       13995000    27990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21156e+04    6.04094e+04    4.16136e+04    3.60872e+03   -9.77904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81367e+04    3.77503e+05    9.46963e+05   -5.81402e+04   -7.30173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09583e+04   -5.85834e+06    1.18516e+06   -4.67319e+06   -1.85362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.10955e+02   -2.84876e+01    4.67548e-06

           Step           Time
       14000000    28000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18133e+04    6.03187e+04    4.09699e+04    3.71961e+03   -9.68717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82805e+04    3.77605e+05    9.50180e+05   -5.81233e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14118e+04   -5.85631e+06    1.18232e+06   -4.67399e+06   -1.85361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.10832e+02    3.14053e+01    4.81139e-06

           Step           Time
       14005000    28010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15238e+04    6.00915e+04    4.09401e+04    3.80103e+03   -9.41261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82668e+04    3.77109e+05    9.49050e+05   -5.81823e+04   -7.30315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12008e+04   -5.85876e+06    1.18208e+06   -4.67668e+06   -1.85347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12792e+02   -2.11260e+02    4.61577e+01    4.65585e-06

           Step           Time
       14010000    28020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11176e+04    5.99882e+04    4.10054e+04    3.59542e+03   -9.50518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80749e+04    3.77218e+05    9.46736e+05   -5.81907e+04   -7.30252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09626e+04   -5.86151e+06    1.18141e+06   -4.68011e+06   -1.85350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11321e+02   -4.35425e+00    4.66146e-06

           Step           Time
       14015000    28030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22384e+04    5.93565e+04    4.10450e+04    3.54291e+03   -9.52414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83486e+04    3.77042e+05    9.48409e+05   -5.81399e+04   -7.30356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06014e+04   -5.86064e+06    1.18326e+06   -4.67738e+06   -1.85341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.10953e+02    3.87821e+00    4.68483e-06

           Step           Time
       14020000    28040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17954e+04    5.98894e+04    4.10958e+04    3.68972e+03   -9.62316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81783e+04    3.76504e+05    9.44750e+05   -5.81456e+04   -7.30070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10989e+04   -5.86147e+06    1.17995e+06   -4.68152e+06   -1.85326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.10994e+02   -5.64358e+01    4.78773e-06

           Step           Time
       14025000    28050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18155e+04    6.09212e+04    4.07932e+04    3.65278e+03   -9.62969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81815e+04    3.76936e+05    9.47264e+05   -5.81223e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08342e+04   -5.86235e+06    1.18228e+06   -4.68007e+06   -1.85320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.10825e+02   -1.85675e+01    4.57428e-06

           Step           Time
       14030000    28060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12709e+04    5.92848e+04    4.10673e+04    3.56206e+03   -9.43027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83672e+04    3.78361e+05    9.48617e+05   -5.81242e+04   -7.30552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10756e+04   -5.86147e+06    1.18295e+06   -4.67852e+06   -1.85316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.10839e+02    2.70782e+01    4.71775e-06

           Step           Time
       14035000    28070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15647e+04    6.03127e+04    4.11002e+04    3.59054e+03   -9.71422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83505e+04    3.77681e+05    9.52165e+05   -5.81623e+04   -7.31388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12986e+04   -5.86569e+06    1.18292e+06   -4.68277e+06   -1.85295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.11115e+02    6.90391e+01    4.74005e-06

           Step           Time
       14040000    28080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15676e+04    5.97544e+04    4.12134e+04    3.72709e+03   -9.54969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83150e+04    3.77840e+05    9.50786e+05   -5.81140e+04   -7.30756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10180e+04   -5.86101e+06    1.17929e+06   -4.68172e+06   -1.85290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12055e+02   -2.10765e+02    2.84806e+01    4.75077e-06

           Step           Time
       14045000    28090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15656e+04    6.05499e+04    4.11567e+04    3.53656e+03   -9.61761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81107e+04    3.77016e+05    9.48015e+05   -5.81620e+04   -7.30705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12879e+04   -5.86359e+06    1.18021e+06   -4.68338e+06   -1.85280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12297e+02   -2.11113e+02   -7.07078e+00    4.76604e-06

           Step           Time
       14050000    28100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18238e+04    6.00439e+04    4.13136e+04    3.65606e+03   -9.74288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81491e+04    3.77040e+05    9.50191e+05   -5.81820e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09461e+04   -5.86186e+06    1.18219e+06   -4.67966e+06   -1.85273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.11258e+02    2.30265e+01    4.75750e-06

Writing checkpoint, step 14052000 at Tue Sep 19 04:18:49 2023


           Step           Time
       14055000    28110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17187e+04    6.08421e+04    4.14232e+04    3.63625e+03   -9.78545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84802e+04    3.77464e+05    9.54994e+05   -5.81600e+04   -7.31169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10798e+04   -5.86000e+06    1.18470e+06   -4.67530e+06   -1.85260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.11098e+02    1.03351e+02    4.69228e-06

           Step           Time
       14060000    28120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19045e+04    6.00396e+04    4.13292e+04    3.85580e+03   -9.64762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81457e+04    3.76225e+05    9.49432e+05   -5.82452e+04   -7.30942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09448e+04   -5.86543e+06    1.18315e+06   -4.68228e+06   -1.85257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11717e+02    7.72159e+00    4.68552e-06

           Step           Time
       14065000    28130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16178e+04    6.08964e+04    4.10522e+04    3.63466e+03   -9.51255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82252e+04    3.77100e+05    9.46333e+05   -5.80934e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12264e+04   -5.85950e+06    1.18087e+06   -4.67863e+06   -1.85247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.10616e+02   -4.87423e+01    4.71150e-06

           Step           Time
       14070000    28140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21400e+04    5.98786e+04    4.11384e+04    3.68394e+03   -9.73374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81482e+04    3.77018e+05    9.45750e+05   -5.81504e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08978e+04   -5.86095e+06    1.18333e+06   -4.67762e+06   -1.85250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11029e+02   -4.80793e+01    4.72391e-06

           Step           Time
       14075000    28150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20207e+04    6.05982e+04    4.12076e+04    3.73364e+03   -9.50990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82084e+04    3.77449e+05    9.53452e+05   -5.82031e+04   -7.31111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09036e+04   -5.86125e+06    1.18156e+06   -4.67969e+06   -1.85232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12655e+02   -2.11411e+02    8.61841e+01    4.71764e-06

           Step           Time
       14080000    28160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16890e+04    6.02567e+04    4.11424e+04    3.72146e+03   -9.69776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83013e+04    3.77713e+05    9.47198e+05   -5.81349e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11207e+04   -5.86225e+06    1.18332e+06   -4.67893e+06   -1.85225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13122e+02   -2.10916e+02   -4.88547e+00    4.82673e-06

           Step           Time
       14085000    28170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18787e+04    6.04288e+04    4.15199e+04    3.69717e+03   -9.92070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82650e+04    3.77752e+05    9.46908e+05   -5.81266e+04   -7.29858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13686e+04   -5.85481e+06    1.18813e+06   -4.66668e+06   -1.85225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14394e+02   -2.10856e+02    5.61090e+00    4.76221e-06

           Step           Time
       14090000    28180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16507e+04    5.97019e+04    4.13143e+04    3.73713e+03   -9.63674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83680e+04    3.76992e+05    9.48481e+05   -5.81565e+04   -7.30633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07519e+04   -5.86313e+06    1.17968e+06   -4.68345e+06   -1.85210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12158e+02   -2.11073e+02    1.63768e+01    4.74688e-06

           Step           Time
       14095000    28190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16443e+04    5.99996e+04    4.10862e+04    3.80015e+03   -9.78594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81629e+04    3.77452e+05    9.47681e+05   -5.80846e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11371e+04   -5.86326e+06    1.18039e+06   -4.68288e+06   -1.85203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.10552e+02   -4.29370e+01    4.73583e-06

           Step           Time
       14100000    28200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13600e+04    6.01254e+04    4.07588e+04    3.78297e+03   -9.54161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83758e+04    3.77948e+05    9.49891e+05   -5.81246e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16104e+04   -5.85866e+06    1.18067e+06   -4.67799e+06   -1.85201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.10841e+02    6.00407e+01    4.75853e-06

           Step           Time
       14105000    28210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14866e+04    6.05667e+04    4.11149e+04    3.55425e+03   -9.57727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81560e+04    3.76692e+05    9.45099e+05   -5.80328e+04   -7.30068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11712e+04   -5.86045e+06    1.18293e+06   -4.67751e+06   -1.85189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.10177e+02   -5.59415e+01    4.75785e-06

           Step           Time
       14110000    28220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14051e+04    6.05887e+04    4.11354e+04    3.80897e+03   -9.49753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81289e+04    3.76743e+05    9.47217e+05   -5.80937e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10710e+04   -5.86184e+06    1.18067e+06   -4.68117e+06   -1.85181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12421e+02   -2.10618e+02   -2.96504e+01    4.73865e-06

           Step           Time
       14115000    28230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16330e+04    6.00762e+04    4.10432e+04    3.81801e+03   -9.80127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82474e+04    3.77690e+05    9.50954e+05   -5.81864e+04   -7.31189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08161e+04   -5.86560e+06    1.17706e+06   -4.68854e+06   -1.85165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11466e+02   -2.11290e+02    2.21022e+01    4.68453e-06

           Step           Time
       14120000    28240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15934e+04    5.99043e+04    4.11462e+04    3.82718e+03   -9.69985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82548e+04    3.77637e+05    9.43138e+05   -5.80811e+04   -7.29987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11957e+04   -5.86095e+06    1.18333e+06   -4.67762e+06   -1.85164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.10527e+02   -1.04574e+02    4.78372e-06

           Step           Time
       14125000    28250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14143e+04    6.01675e+04    4.13184e+04    3.63427e+03   -9.51906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84266e+04    3.78095e+05    9.48992e+05   -5.81863e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12572e+04   -5.85973e+06    1.18358e+06   -4.67615e+06   -1.85151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.11289e+02    5.27519e+01    4.70123e-06

           Step           Time
       14130000    28260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15683e+04    6.05291e+04    4.09349e+04    3.74133e+03   -9.51275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83956e+04    3.77083e+05    9.48825e+05   -5.81454e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13676e+04   -5.85850e+06    1.18083e+06   -4.67766e+06   -1.85143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.10993e+02    3.80523e+01    4.67462e-06

           Step           Time
       14135000    28270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13708e+04    6.03095e+04    4.10711e+04    3.81782e+03   -9.62592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81364e+04    3.77991e+05    9.47880e+05   -5.81504e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13835e+04   -5.86118e+06    1.18177e+06   -4.67941e+06   -1.85137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.11029e+02    2.67011e+00    4.77392e-06

           Step           Time
       14140000    28280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14513e+04    6.03251e+04    4.11669e+04    3.79882e+03   -9.51524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83939e+04    3.77697e+05    9.48101e+05   -5.81613e+04   -7.30631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12437e+04   -5.86181e+06    1.18269e+06   -4.67912e+06   -1.85122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11108e+02    8.29762e+00    4.80199e-06

           Step           Time
       14145000    28290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17780e+04    6.07884e+04    4.12657e+04    3.61007e+03   -9.76790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81518e+04    3.77143e+05    9.49451e+05   -5.80749e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06897e+04   -5.85966e+06    1.18158e+06   -4.67808e+06   -1.85113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.10482e+02   -2.46454e+00    4.67864e-06

           Step           Time
       14150000    28300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16381e+04    5.99897e+04    4.12136e+04    3.64914e+03   -9.57655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81452e+04    3.77000e+05    9.51396e+05   -5.81429e+04   -7.31058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09169e+04   -5.86435e+06    1.18512e+06   -4.67923e+06   -1.85114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.10974e+02    3.29888e+01    4.66305e-06

           Step           Time
       14155000    28310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20836e+04    6.04498e+04    4.10562e+04    3.61106e+03   -9.64398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81241e+04    3.77895e+05    9.42993e+05   -5.82192e+04   -7.30302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08410e+04   -5.86382e+06    1.18332e+06   -4.68051e+06   -1.85099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.11528e+02   -6.30650e+01    4.67166e-06

           Step           Time
       14160000    28320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21693e+04    5.93289e+04    4.11204e+04    3.69984e+03   -9.70156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82486e+04    3.76237e+05    9.46645e+05   -5.80697e+04   -7.30383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12336e+04   -5.86292e+06    1.18192e+06   -4.68100e+06   -1.85101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.10444e+02   -4.42095e+01    4.72672e-06

           Step           Time
       14165000    28330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14234e+04    5.99468e+04    4.10694e+04    3.57366e+03   -9.64266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82182e+04    3.77661e+05    9.47369e+05   -5.81720e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10564e+04   -5.86088e+06    1.17774e+06   -4.68314e+06   -1.85087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11645e+02   -2.11185e+02    4.98867e+00    4.72794e-06

           Step           Time
       14170000    28340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19259e+04    6.05111e+04    4.13545e+04    3.69908e+03   -9.66059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81827e+04    3.77158e+05    9.48911e+05   -5.81487e+04   -7.30652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10782e+04   -5.86150e+06    1.18348e+06   -4.67802e+06   -1.85078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.11016e+02   -1.64348e+01    4.70235e-06

           Step           Time
       14175000    28350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15260e+04    6.01284e+04    4.12308e+04    3.87896e+03   -9.62791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81757e+04    3.77596e+05    9.48689e+05   -5.81330e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14326e+04   -5.85945e+06    1.18590e+06   -4.67355e+06   -1.85073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13804e+02   -2.10902e+02    2.79803e+01    4.74346e-06

           Step           Time
       14180000    28360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12542e+04    5.98373e+04    4.13180e+04    3.76789e+03   -9.77605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84060e+04    3.78594e+05    9.48909e+05   -5.81477e+04   -7.30631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11185e+04   -5.86103e+06    1.18424e+06   -4.67679e+06   -1.85058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13364e+02   -2.11009e+02    3.95234e+01    4.79223e-06

           Step           Time
       14185000    28370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14150e+04    6.00694e+04    4.12598e+04    3.77705e+03   -9.70238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81975e+04    3.76668e+05    9.48889e+05   -5.80933e+04   -7.30537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11040e+04   -5.86179e+06    1.18187e+06   -4.67992e+06   -1.85054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.10615e+02    2.32764e+00    4.75601e-06

           Step           Time
       14190000    28380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15785e+04    6.01169e+04    4.13538e+04    3.83089e+03   -9.83060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83074e+04    3.76921e+05    9.43127e+05   -5.81018e+04   -7.29634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10240e+04   -5.85801e+06    1.18108e+06   -4.67694e+06   -1.85042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.10677e+02   -4.56499e+01    4.68438e-06

           Step           Time
       14195000    28390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18912e+04    6.03806e+04    4.11458e+04    3.66102e+03   -9.80646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81507e+04    3.77385e+05    9.46674e+05   -5.81734e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13221e+04   -5.86203e+06    1.18200e+06   -4.68003e+06   -1.85029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.11195e+02   -3.97783e+01    4.76079e-06

           Step           Time
       14200000    28400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14859e+04    6.03951e+04    4.11073e+04    3.65582e+03   -9.60992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83513e+04    3.77434e+05    9.51329e+05   -5.82353e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10229e+04   -5.85937e+06    1.18413e+06   -4.67523e+06   -1.85032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.11644e+02    7.05310e+01    4.67255e-06

           Step           Time
       14205000    28410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13972e+04    5.98909e+04    4.08864e+04    3.66365e+03   -9.73134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82146e+04    3.77622e+05    9.45872e+05   -5.81993e+04   -7.30562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08085e+04   -5.86520e+06    1.18304e+06   -4.68216e+06   -1.85018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.11383e+02   -1.07784e+01    4.71656e-06

           Step           Time
       14210000    28420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12981e+04    6.00124e+04    4.11077e+04    3.79143e+03   -9.64429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85542e+04    3.77723e+05    9.46039e+05   -5.81526e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05320e+04   -5.86354e+06    1.18192e+06   -4.68162e+06   -1.85010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.11045e+02   -1.90179e+01    4.67459e-06

           Step           Time
       14215000    28430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14047e+04    6.03819e+04    4.08837e+04    3.57570e+03   -9.48046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81219e+04    3.77987e+05    9.48829e+05   -5.80713e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13255e+04   -5.86018e+06    1.18240e+06   -4.67778e+06   -1.85004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.10455e+02   -1.48800e+01    4.70198e-06

Writing checkpoint, step 14217400 at Tue Sep 19 04:33:49 2023


           Step           Time
       14220000    28440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16868e+04    6.06778e+04    4.14040e+04    3.56828e+03   -9.72500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82328e+04    3.77384e+05    9.52288e+05   -5.82107e+04   -7.30955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11566e+04   -5.86109e+06    1.18538e+06   -4.67571e+06   -1.84983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13666e+02   -2.11466e+02    6.42545e+01    4.69351e-06

           Step           Time
       14225000    28450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20429e+04    5.99817e+04    4.11857e+04    3.62842e+03   -9.58298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83035e+04    3.77200e+05    9.41133e+05   -5.81653e+04   -7.29814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12501e+04   -5.86116e+06    1.18472e+06   -4.67644e+06   -1.84980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.11137e+02   -5.73758e+01    4.69166e-06

           Step           Time
       14230000    28460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16482e+04    6.01287e+04    4.11416e+04    3.76553e+03   -9.83387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83049e+04    3.77582e+05    9.51848e+05   -5.82169e+04   -7.31294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10637e+04   -5.86551e+06    1.18501e+06   -4.68050e+06   -1.84966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.11511e+02    3.10554e+01    4.66313e-06

           Step           Time
       14235000    28470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16336e+04    5.98587e+04    4.08144e+04    3.62168e+03   -9.44000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83901e+04    3.77580e+05    9.47865e+05   -5.81877e+04   -7.30449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11711e+04   -5.86119e+06    1.17990e+06   -4.68129e+06   -1.84958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12217e+02   -2.11299e+02    1.95577e+01    4.70334e-06

           Step           Time
       14240000    28480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18462e+04    6.02807e+04    4.09589e+04    3.69764e+03   -9.75499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81991e+04    3.77558e+05    9.51742e+05   -5.81297e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09472e+04   -5.85672e+06    1.18092e+06   -4.67579e+06   -1.84949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12487e+02   -2.10879e+02    6.76377e+01    4.76951e-06

           Step           Time
       14245000    28490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14140e+04    6.05649e+04    4.17352e+04    3.59808e+03   -9.80069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83136e+04    3.76908e+05    9.53543e+05   -5.81700e+04   -7.30651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10155e+04   -5.85739e+06    1.18244e+06   -4.67495e+06   -1.84941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.11171e+02    4.96117e+01    4.82908e-06

           Step           Time
       14250000    28500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17551e+04    6.00916e+04    4.12967e+04    3.70120e+03   -9.67433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81106e+04    3.77793e+05    9.47160e+05   -5.81699e+04   -7.30050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10834e+04   -5.85735e+06    1.18217e+06   -4.67518e+06   -1.84935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.11170e+02    1.31072e+00    4.70145e-06

           Step           Time
       14255000    28510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13027e+04    6.02710e+04    4.10749e+04    3.56294e+03   -9.53986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81958e+04    3.76911e+05    9.48890e+05   -5.82255e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12419e+04   -5.86152e+06    1.18358e+06   -4.67794e+06   -1.84925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.11574e+02    3.77262e+01    4.63868e-06

           Step           Time
       14260000    28520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18990e+04    6.01749e+04    4.12789e+04    3.69235e+03   -9.60297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83781e+04    3.77378e+05    9.48287e+05   -5.81359e+04   -7.30205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11600e+04   -5.85754e+06    1.18586e+06   -4.67168e+06   -1.84918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13795e+02   -2.10924e+02    3.05868e+01    4.66089e-06

           Step           Time
       14265000    28530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16267e+04    5.98845e+04    4.11952e+04    3.70686e+03   -9.64276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83966e+04    3.77936e+05    9.45223e+05   -5.81724e+04   -7.30149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11332e+04   -5.86020e+06    1.18748e+06   -4.67272e+06   -1.84909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14222e+02   -2.11188e+02    8.75788e+00    4.82029e-06

           Step           Time
       14270000    28540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17825e+04    6.06145e+04    4.11370e+04    3.58157e+03   -9.34789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79793e+04    3.77097e+05    9.47802e+05   -5.81416e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13127e+04   -5.86006e+06    1.18530e+06   -4.67476e+06   -1.84900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.10965e+02   -2.55088e+01    4.75388e-06

           Step           Time
       14275000    28550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12673e+04    6.11295e+04    4.13701e+04    3.78049e+03   -9.48062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82336e+04    3.77183e+05    9.51273e+05   -5.81039e+04   -7.30922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11420e+04   -5.86143e+06    1.18344e+06   -4.67799e+06   -1.84885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.10691e+02    4.52545e+01    4.58483e-06

           Step           Time
       14280000    28560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17476e+04    6.00029e+04    4.16732e+04    3.78063e+03   -9.78036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80819e+04    3.77231e+05    9.51940e+05   -5.81809e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10878e+04   -5.85745e+06    1.18330e+06   -4.67415e+06   -1.84885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.11250e+02    5.47841e+01    4.72422e-06

           Step           Time
       14285000    28570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12670e+04    6.01438e+04    4.16067e+04    3.89126e+03   -9.89303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85207e+04    3.77787e+05    9.47897e+05   -5.81751e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13901e+04   -5.85798e+06    1.18256e+06   -4.67542e+06   -1.84873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11208e+02    6.24641e+01    4.59680e-06

           Step           Time
       14290000    28580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21020e+04    6.06963e+04    4.12228e+04    3.66234e+03   -9.78648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81564e+04    3.77436e+05    9.46822e+05   -5.82408e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09769e+04   -5.85786e+06    1.18344e+06   -4.67442e+06   -1.84857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.11684e+02    1.68246e+01    4.67083e-06

           Step           Time
       14295000    28590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14832e+04    5.99861e+04    4.13693e+04    3.71122e+03   -9.67180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84034e+04    3.77712e+05    9.48675e+05   -5.81886e+04   -7.30699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08722e+04   -5.86264e+06    1.18453e+06   -4.67810e+06   -1.84861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13442e+02   -2.11306e+02    4.83143e+01    4.69154e-06

           Step           Time
       14300000    28600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19429e+04    6.01195e+04    4.11087e+04    3.62701e+03   -9.69861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81703e+04    3.77437e+05    9.46960e+05   -5.81619e+04   -7.30488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13277e+04   -5.86205e+06    1.18219e+06   -4.67986e+06   -1.84846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.11112e+02   -1.38871e+01    4.61760e-06

           Step           Time
       14305000    28610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16845e+04    5.96667e+04    4.15290e+04    3.59766e+03   -9.74121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83052e+04    3.77671e+05    9.50027e+05   -5.81922e+04   -7.30852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11726e+04   -5.86280e+06    1.18342e+06   -4.67938e+06   -1.84850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.11332e+02    3.85131e+01    4.67264e-06

           Step           Time
       14310000    28620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15848e+04    6.00504e+04    4.12353e+04    3.63440e+03   -9.59428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83905e+04    3.77032e+05    9.48893e+05   -5.82082e+04   -7.30766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09987e+04   -5.86364e+06    1.18563e+06   -4.67801e+06   -1.84836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13732e+02   -2.11448e+02    1.86039e+01    4.78142e-06

           Step           Time
       14315000    28630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20178e+04    5.98339e+04    4.13992e+04    3.72986e+03   -9.58362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83497e+04    3.77447e+05    9.44891e+05   -5.80849e+04   -7.29814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06944e+04   -5.85745e+06    1.18362e+06   -4.67383e+06   -1.84828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.10554e+02   -8.63234e+00    4.67167e-06

           Step           Time
       14320000    28640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17988e+04    6.02019e+04    4.11794e+04    3.80728e+03   -9.67473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83641e+04    3.76804e+05    9.48808e+05   -5.81037e+04   -7.30379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09553e+04   -5.85965e+06    1.18282e+06   -4.67683e+06   -1.84819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.10690e+02    2.47855e+01    4.72055e-06

           Step           Time
       14325000    28650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15712e+04    6.01533e+04    4.11606e+04    3.50299e+03   -9.53383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81568e+04    3.76438e+05    9.45343e+05   -5.81121e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08448e+04   -5.86357e+06    1.18349e+06   -4.68008e+06   -1.84819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.10751e+02   -4.04983e+01    4.77859e-06

           Step           Time
       14330000    28660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17622e+04    6.00019e+04    4.11549e+04    3.59207e+03   -9.81538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83613e+04    3.77287e+05    9.43099e+05   -5.81628e+04   -7.29590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10715e+04   -5.85754e+06    1.18630e+06   -4.67124e+06   -1.84807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13910e+02   -2.11119e+02   -1.36804e+00    4.75753e-06

           Step           Time
       14335000    28670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15915e+04    6.06895e+04    4.10586e+04    3.76347e+03   -9.69893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80759e+04    3.76590e+05    9.44633e+05   -5.81767e+04   -7.30183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10131e+04   -5.86229e+06    1.18791e+06   -4.67439e+06   -1.84803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14335e+02   -2.11219e+02   -5.34445e+01    4.81362e-06

           Step           Time
       14340000    28680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13711e+04    6.08519e+04    4.07773e+04    3.64119e+03   -9.58555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84467e+04    3.76853e+05    9.50595e+05   -5.82231e+04   -7.30860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11393e+04   -5.86273e+06    1.18444e+06   -4.67829e+06   -1.84787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13418e+02   -2.11556e+02    7.27531e+01    4.63308e-06

           Step           Time
       14345000    28690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18866e+04    6.02908e+04    4.12965e+04    3.84190e+03   -9.66289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83111e+04    3.76054e+05    9.45791e+05   -5.80815e+04   -7.29686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14064e+04   -5.85572e+06    1.18434e+06   -4.67138e+06   -1.84781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.10530e+02   -3.74107e+01    4.68512e-06

           Step           Time
       14350000    28700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20099e+04    6.07625e+04    4.09748e+04    3.65713e+03   -9.66218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80729e+04    3.77039e+05    9.49642e+05   -5.81208e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09443e+04   -5.85816e+06    1.18390e+06   -4.67426e+06   -1.84765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.10814e+02   -1.24051e+01    4.70930e-06

           Step           Time
       14355000    28710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16907e+04    6.05167e+04    4.09290e+04    3.61586e+03   -9.60076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81292e+04    3.77714e+05    9.51336e+05   -5.81838e+04   -7.30797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05538e+04   -5.86127e+06    1.18464e+06   -4.67663e+06   -1.84765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.11271e+02    4.86132e+01    4.78306e-06

           Step           Time
       14360000    28720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20842e+04    6.03600e+04    4.11936e+04    3.74053e+03   -9.51635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82007e+04    3.77847e+05    9.48920e+05   -5.81595e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10312e+04   -5.85706e+06    1.18586e+06   -4.67120e+06   -1.84753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13794e+02   -2.11094e+02    3.92270e+01    4.77021e-06

           Step           Time
       14365000    28730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16484e+04    6.02684e+04    4.11939e+04    3.47545e+03   -9.41209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82731e+04    3.77271e+05    9.45135e+05   -5.81321e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12669e+04   -5.86181e+06    1.18655e+06   -4.67526e+06   -1.84750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13975e+02   -2.10896e+02   -1.14800e+01    4.75362e-06

           Step           Time
       14370000    28740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15388e+04    6.04619e+04    4.13460e+04    3.67918e+03   -9.58283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81512e+04    3.76960e+05    9.47174e+05   -5.80693e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08457e+04   -5.86123e+06    1.17991e+06   -4.68132e+06   -1.84739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.10441e+02   -3.65941e+01    4.74616e-06

           Step           Time
       14375000    28750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14924e+04    5.93109e+04    4.10182e+04    3.63679e+03   -9.48737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80647e+04    3.76952e+05    9.43077e+05   -5.81424e+04   -7.30013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06099e+04   -5.86360e+06    1.18186e+06   -4.68174e+06   -1.84736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.10971e+02   -5.74770e+01    4.69672e-06

           Step           Time
       14380000    28760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16616e+04    6.01482e+04    4.13155e+04    3.77313e+03   -9.68640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83747e+04    3.77116e+05    9.49064e+05   -5.81830e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10100e+04   -5.86116e+06    1.18120e+06   -4.67996e+06   -1.84717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.11265e+02   -1.38255e+01    4.68994e-06

Writing checkpoint, step 14382700 at Tue Sep 19 04:48:49 2023


           Step           Time
       14385000    28770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15232e+04    5.97662e+04    4.15115e+04    3.75988e+03   -9.68533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82131e+04    3.77066e+05    9.46497e+05   -5.81672e+04   -7.30621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07912e+04   -5.86494e+06    1.18141e+06   -4.68353e+06   -1.84715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11151e+02   -6.38232e+01    4.66173e-06

           Step           Time
       14390000    28780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15214e+04    5.98174e+04    4.12761e+04    3.71933e+03   -9.59995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84177e+04    3.77534e+05    9.48109e+05   -5.82225e+04   -7.30523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08871e+04   -5.86177e+06    1.18123e+06   -4.68055e+06   -1.84709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.11552e+02    1.43011e+01    4.61753e-06

           Step           Time
       14395000    28790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19656e+04    6.02956e+04    4.11211e+04    3.68439e+03   -9.59572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81717e+04    3.76864e+05    9.45398e+05   -5.81282e+04   -7.29889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11909e+04   -5.85792e+06    1.18328e+06   -4.67464e+06   -1.84700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13111e+02   -2.10868e+02   -3.32612e+01    4.71514e-06

           Step           Time
       14400000    28800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13267e+04    5.99322e+04    4.13059e+04    3.73388e+03   -9.53387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82182e+04    3.77995e+05    9.49296e+05   -5.81683e+04   -7.30563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12879e+04   -5.86024e+06    1.18605e+06   -4.67419e+06   -1.84700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13844e+02   -2.11158e+02    1.44025e+01    4.74904e-06

           Step           Time
       14405000    28810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18240e+04    5.95565e+04    4.14399e+04    3.64616e+03   -9.75421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82535e+04    3.77399e+05    9.47430e+05   -5.81666e+04   -7.30223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10590e+04   -5.85954e+06    1.18347e+06   -4.67608e+06   -1.84691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.11146e+02   -1.23887e+01    4.78229e-06

           Step           Time
       14410000    28820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15727e+04    6.06191e+04    4.12320e+04    3.78566e+03   -9.84655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82046e+04    3.76855e+05    9.51517e+05   -5.81256e+04   -7.30869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08659e+04   -5.86201e+06    1.18096e+06   -4.68105e+06   -1.84674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12498e+02   -2.10849e+02    1.19305e+01    4.62419e-06

           Step           Time
       14415000    28830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14344e+04    5.99713e+04    4.12266e+04    3.69642e+03   -9.71955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83592e+04    3.78467e+05    9.47307e+05   -5.81105e+04   -7.30247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11217e+04   -5.85872e+06    1.18104e+06   -4.67768e+06   -1.84670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.10740e+02    1.87967e+01    4.70666e-06

           Step           Time
       14420000    28840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20180e+04    5.98823e+04    4.13885e+04    3.65358e+03   -9.53430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83503e+04    3.78036e+05    9.46296e+05   -5.81292e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11946e+04   -5.86073e+06    1.18309e+06   -4.67764e+06   -1.84665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.10875e+02   -3.42346e+01    4.68249e-06

           Step           Time
       14425000    28850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15713e+04    6.01708e+04    4.13875e+04    3.62361e+03   -9.74879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83319e+04    3.78172e+05    9.47327e+05   -5.81505e+04   -7.30302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11396e+04   -5.85920e+06    1.18158e+06   -4.67761e+06   -1.84649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.11029e+02    5.54789e+00    4.68256e-06

           Step           Time
       14430000    28860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16815e+04    6.09217e+04    4.13462e+04    3.67366e+03   -9.68949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82017e+04    3.76809e+05    9.48492e+05   -5.81782e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12000e+04   -5.85960e+06    1.18321e+06   -4.67639e+06   -1.84641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13092e+02   -2.11230e+02    6.45113e+01    4.69928e-06

           Step           Time
       14435000    28870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18623e+04    6.05571e+04    4.11724e+04    3.71429e+03   -9.57841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83358e+04    3.77474e+05    9.43636e+05   -5.81183e+04   -7.29918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12516e+04   -5.85888e+06    1.18380e+06   -4.67508e+06   -1.84642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10796e+02   -5.10433e+01    4.74061e-06

           Step           Time
       14440000    28880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19463e+04    6.00862e+04    4.11480e+04    3.69735e+03   -9.52982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81837e+04    3.77355e+05    9.49321e+05   -5.81211e+04   -7.30395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11872e+04   -5.85868e+06    1.18645e+06   -4.67223e+06   -1.84632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13950e+02   -2.10816e+02    1.29627e+01    4.70736e-06

           Step           Time
       14445000    28890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13699e+04    6.07223e+04    4.13233e+04    3.65354e+03   -9.73247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84182e+04    3.77768e+05    9.47899e+05   -5.81642e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13703e+04   -5.85790e+06    1.18474e+06   -4.67316e+06   -1.84619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.11129e+02    3.16818e+01    4.66716e-06

           Step           Time
       14450000    28900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13959e+04    6.00322e+04    4.12337e+04    3.57734e+03   -9.61832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82795e+04    3.77330e+05    9.49848e+05   -5.81393e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10703e+04   -5.86097e+06    1.18478e+06   -4.67620e+06   -1.84613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13506e+02   -2.10948e+02    8.81776e+00    4.65433e-06

           Step           Time
       14455000    28910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18581e+04    5.99709e+04    4.13021e+04    3.72906e+03   -9.62197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82733e+04    3.76688e+05    9.48277e+05   -5.80853e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12864e+04   -5.86209e+06    1.18184e+06   -4.68026e+06   -1.84598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12729e+02   -2.10557e+02   -1.80318e+01    4.71669e-06

           Step           Time
       14460000    28920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17262e+04    5.98389e+04    4.12818e+04    3.61628e+03   -9.79774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81613e+04    3.77081e+05    9.44684e+05   -5.80786e+04   -7.29808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11849e+04   -5.85839e+06    1.18181e+06   -4.67657e+06   -1.84596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.10508e+02   -8.72087e+01    4.57861e-06

           Step           Time
       14465000    28930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20234e+04    6.07741e+04    4.11107e+04    3.56612e+03   -9.78845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80485e+04    3.76962e+05    9.50517e+05   -5.81370e+04   -7.30592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12196e+04   -5.85963e+06    1.18399e+06   -4.67564e+06   -1.84591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.10932e+02    4.00614e+01    4.65169e-06

           Step           Time
       14470000    28940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18280e+04    5.97966e+04    4.12269e+04    3.80038e+03   -9.76295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80204e+04    3.76827e+05    9.44148e+05   -5.80643e+04   -7.30093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11676e+04   -5.86194e+06    1.18307e+06   -4.67887e+06   -1.84587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.10405e+02   -8.03519e+01    4.71184e-06

           Step           Time
       14475000    28950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16673e+04    5.98228e+04    4.14222e+04    3.74374e+03   -9.67765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85120e+04    3.77164e+05    9.47763e+05   -5.80684e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12500e+04   -5.86075e+06    1.18141e+06   -4.67934e+06   -1.84563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.10434e+02    2.19212e+00    4.59535e-06

           Step           Time
       14480000    28960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15634e+04    6.05211e+04    4.12839e+04    3.64573e+03   -9.78561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82249e+04    3.77328e+05    9.49903e+05   -5.81097e+04   -7.30739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10739e+04   -5.86174e+06    1.18372e+06   -4.67802e+06   -1.84562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13226e+02   -2.10734e+02   -2.98909e+00    4.65497e-06

           Step           Time
       14485000    28970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15481e+04    5.98328e+04    4.16143e+04    3.67512e+03   -9.77074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81658e+04    3.77180e+05    9.45678e+05   -5.80833e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05804e+04   -5.86100e+06    1.18276e+06   -4.67824e+06   -1.84562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.10543e+02   -1.27723e+01    4.68700e-06

           Step           Time
       14490000    28980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17196e+04    6.01005e+04    4.13783e+04    3.69637e+03   -9.61743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82813e+04    3.77413e+05    9.45424e+05   -5.81908e+04   -7.29893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09078e+04   -5.85782e+06    1.18321e+06   -4.67461e+06   -1.84549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13092e+02   -2.11321e+02   -9.19416e+00    4.66917e-06

           Step           Time
       14495000    28990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18347e+04    5.99049e+04    4.13535e+04    3.67613e+03   -9.62172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82423e+04    3.77547e+05    9.50152e+05   -5.82070e+04   -7.31063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09393e+04   -5.86480e+06    1.18547e+06   -4.67933e+06   -1.84539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.11439e+02    1.53668e+01    4.70965e-06

           Step           Time
       14500000    29000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16204e+04    6.00951e+04    4.10242e+04    3.64974e+03   -9.65379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84885e+04    3.78374e+05    9.50154e+05   -5.81105e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12441e+04   -5.85646e+06    1.18391e+06   -4.67256e+06   -1.84528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.10740e+02    5.08221e+01    4.63992e-06

           Step           Time
       14505000    29010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17677e+04    6.00463e+04    4.12705e+04    3.70879e+03   -9.68670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84693e+04    3.77812e+05    9.46053e+05   -5.81222e+04   -7.29572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11243e+04   -5.85328e+06    1.18471e+06   -4.66857e+06   -1.84526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.10824e+02    3.00701e+01    4.67063e-06

           Step           Time
       14510000    29020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20951e+04    6.03420e+04    4.15375e+04    3.73855e+03   -9.59585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84009e+04    3.76930e+05    9.47965e+05   -5.81574e+04   -7.29952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09226e+04   -5.85534e+06    1.18713e+06   -4.66822e+06   -1.84506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14129e+02   -2.11080e+02    2.88140e+01    4.73897e-06

           Step           Time
       14515000    29030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19078e+04    5.99953e+04    4.10542e+04    3.73711e+03   -9.79102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82946e+04    3.77751e+05    9.50010e+05   -5.81696e+04   -7.30762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10486e+04   -5.86179e+06    1.18567e+06   -4.67612e+06   -1.84501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13744e+02   -2.11168e+02    4.35636e+01    4.63250e-06

           Step           Time
       14520000    29040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13157e+04    6.01021e+04    4.12679e+04    3.65036e+03   -9.62872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82895e+04    3.77607e+05    9.53558e+05   -5.82196e+04   -7.31283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09256e+04   -5.86396e+06    1.18231e+06   -4.68165e+06   -1.84490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.11531e+02    7.87672e+01    4.70365e-06

           Step           Time
       14525000    29050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16200e+04    6.08809e+04    4.15229e+04    3.71131e+03   -9.72550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83875e+04    3.76977e+05    9.45499e+05   -5.80951e+04   -7.29606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11403e+04   -5.85414e+06    1.18634e+06   -4.66780e+06   -1.84483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13920e+02   -2.10628e+02   -3.59519e+00    4.71376e-06

           Step           Time
       14530000    29060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20252e+04    6.05914e+04    4.12354e+04    3.66313e+03   -9.82280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80303e+04    3.77062e+05    9.48514e+05   -5.81472e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11129e+04   -5.85693e+06    1.18183e+06   -4.67509e+06   -1.84465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.11005e+02    1.83805e+01    4.76005e-06

           Step           Time
       14535000    29070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17456e+04    6.00181e+04    4.14434e+04    3.72935e+03   -9.74214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83131e+04    3.77565e+05    9.45306e+05   -5.82267e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11278e+04   -5.86310e+06    1.18229e+06   -4.68081e+06   -1.84456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.11582e+02    4.66982e+00    4.62169e-06

           Step           Time
       14540000    29080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17407e+04    6.05525e+04    4.10673e+04    3.70399e+03   -9.58017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82508e+04    3.77007e+05    9.47586e+05   -5.81352e+04   -7.30117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10775e+04   -5.85790e+06    1.18386e+06   -4.67404e+06   -1.84445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.10919e+02   -7.23776e+00    4.57772e-06

           Step           Time
       14545000    29090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10476e+04    6.03715e+04    4.11512e+04    3.70261e+03   -9.69510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81725e+04    3.75967e+05    9.50504e+05   -5.81576e+04   -7.30875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09626e+04   -5.86472e+06    1.18054e+06   -4.68418e+06   -1.84446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.11081e+02    3.99435e+01    4.65398e-06

Writing checkpoint, step 14548200 at Tue Sep 19 05:03:48 2023


           Step           Time
       14550000    29100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16467e+04    6.03300e+04    4.14577e+04    3.90361e+03   -9.72765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82726e+04    3.75669e+05    9.49994e+05   -5.81752e+04   -7.30885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09492e+04   -5.86453e+06    1.18513e+06   -4.67940e+06   -1.84431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.11208e+02    3.02968e+01    4.80909e-06

           Step           Time
       14555000    29110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13228e+04    6.04990e+04    4.15073e+04    3.74080e+03   -9.77927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83411e+04    3.76728e+05    9.46955e+05   -5.81914e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12291e+04   -5.85890e+06    1.18408e+06   -4.67482e+06   -1.84422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11326e+02    3.30483e+01    4.68000e-06

           Step           Time
       14560000    29120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16875e+04    6.07469e+04    4.13822e+04    3.80270e+03   -9.67095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81038e+04    3.76646e+05    9.48163e+05   -5.81832e+04   -7.30044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08038e+04   -5.85696e+06    1.18453e+06   -4.67243e+06   -1.84410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.11266e+02    5.33779e+01    4.65965e-06

           Step           Time
       14565000    29130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20687e+04    6.06805e+04    4.12798e+04    3.72445e+03   -9.73498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82695e+04    3.77091e+05    9.46330e+05   -5.82019e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08542e+04   -5.86074e+06    1.18522e+06   -4.67552e+06   -1.84404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.11402e+02   -2.27403e+01    4.64981e-06

           Step           Time
       14570000    29140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18664e+04    6.00466e+04    4.14893e+04    3.64288e+03   -9.64861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81747e+04    3.77240e+05    9.46334e+05   -5.81936e+04   -7.30016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13796e+04   -5.85783e+06    1.18154e+06   -4.67629e+06   -1.84392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.11342e+02    1.12202e+01    4.71329e-06

           Step           Time
       14575000    29150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22665e+04    6.03994e+04    4.11699e+04    3.66288e+03   -9.85710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81034e+04    3.77152e+05    9.46052e+05   -5.81160e+04   -7.29961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11499e+04   -5.85763e+06    1.18420e+06   -4.67343e+06   -1.84386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.10779e+02   -6.99490e+01    4.67173e-06

           Step           Time
       14580000    29160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20432e+04    6.05161e+04    4.12794e+04    3.62210e+03   -9.66634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81830e+04    3.76458e+05    9.47978e+05   -5.81693e+04   -7.29806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11221e+04   -5.85469e+06    1.18017e+06   -4.67453e+06   -1.84365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12287e+02   -2.11166e+02    2.16142e+01    4.71023e-06

           Step           Time
       14585000    29170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16267e+04    6.01657e+04    4.09202e+04    3.53762e+03   -9.40725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82666e+04    3.77333e+05    9.46631e+05   -5.80870e+04   -7.30081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10887e+04   -5.85873e+06    1.18267e+06   -4.67606e+06   -1.84362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.10569e+02    1.43229e+01    4.73710e-06

           Step           Time
       14590000    29180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10606e+04    6.03379e+04    4.16023e+04    3.84720e+03   -9.66761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84229e+04    3.77000e+05    9.47621e+05   -5.81798e+04   -7.30274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07167e+04   -5.85998e+06    1.18724e+06   -4.67273e+06   -1.84365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14160e+02   -2.11242e+02    3.93252e+01    4.74904e-06

           Step           Time
       14595000    29190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17423e+04    6.08406e+04    4.08904e+04    3.92467e+03   -9.77204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82207e+04    3.76075e+05    9.45378e+05   -5.80887e+04   -7.29566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11823e+04   -5.85527e+06    1.18499e+06   -4.67028e+06   -1.84353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13563e+02   -2.10582e+02   -2.81337e+01    4.77223e-06

           Step           Time
       14600000    29200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14199e+04    6.12162e+04    4.09036e+04    3.77412e+03   -9.59160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80656e+04    3.76978e+05    9.46168e+05   -5.81867e+04   -7.30043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11304e+04   -5.85855e+06    1.18307e+06   -4.67549e+06   -1.84334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.11292e+02    1.87498e+01    4.69782e-06

           Step           Time
       14605000    29210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14328e+04    6.02942e+04    4.08736e+04    3.73691e+03   -9.50563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82058e+04    3.77174e+05    9.54505e+05   -5.82146e+04   -7.31091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.17389e+04   -5.86067e+06    1.18456e+06   -4.67611e+06   -1.84338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13450e+02   -2.11494e+02    1.14340e+02    4.78651e-06

           Step           Time
       14610000    29220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15334e+04    5.97411e+04    4.11266e+04    3.70958e+03   -9.62311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81231e+04    3.76592e+05    9.49738e+05   -5.81544e+04   -7.30848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11405e+04   -5.86455e+06    1.18533e+06   -4.67923e+06   -1.84327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13652e+02   -2.11058e+02    9.41845e+00    4.72678e-06

           Step           Time
       14615000    29230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17209e+04    6.04665e+04    4.14579e+04    3.66808e+03   -9.64608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82807e+04    3.76302e+05    9.46453e+05   -5.81163e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10921e+04   -5.85816e+06    1.18146e+06   -4.67670e+06   -1.84306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.10781e+02    6.90245e+00    4.72401e-06

           Step           Time
       14620000    29240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16219e+04    6.02087e+04    4.11964e+04    3.78836e+03   -9.72551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84770e+04    3.77849e+05    9.46947e+05   -5.81222e+04   -7.30003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09999e+04   -5.85679e+06    1.18550e+06   -4.67129e+06   -1.84305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.10825e+02    4.48049e+01    4.64571e-06

           Step           Time
       14625000    29250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16316e+04    6.07126e+04    4.08660e+04    3.68670e+03   -9.55391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83852e+04    3.76669e+05    9.45487e+05   -5.81274e+04   -7.30349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12224e+04   -5.86251e+06    1.18534e+06   -4.67717e+06   -1.84291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13657e+02   -2.10862e+02   -1.27181e+01    4.73652e-06

           Step           Time
       14630000    29260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11299e+04    5.95556e+04    4.11037e+04    3.64810e+03   -9.67449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82537e+04    3.77248e+05    9.50879e+05   -5.81771e+04   -7.30933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11072e+04   -5.86426e+06    1.18209e+06   -4.68217e+06   -1.84285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.11222e+02    2.99609e+01    4.67832e-06

           Step           Time
       14635000    29270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21937e+04    6.03701e+04    4.10818e+04    3.65954e+03   -9.43630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82962e+04    3.76330e+05    9.45056e+05   -5.80691e+04   -7.29670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15927e+04   -5.85562e+06    1.18384e+06   -4.67179e+06   -1.84277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.10440e+02   -5.98824e+01    4.67875e-06

           Step           Time
       14640000    29280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17547e+04    6.05364e+04    4.13576e+04    3.63390e+03   -9.71028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80428e+04    3.76855e+05    9.45882e+05   -5.81272e+04   -7.29867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10160e+04   -5.85743e+06    1.18319e+06   -4.67424e+06   -1.84265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.10860e+02   -5.25457e+01    4.78577e-06

           Step           Time
       14645000    29290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16254e+04    6.02661e+04    4.10735e+04    3.53391e+03   -9.77804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79489e+04    3.76123e+05    9.48084e+05   -5.81632e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09671e+04   -5.86487e+06    1.18213e+06   -4.68274e+06   -1.84263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.11121e+02   -6.51881e+00    4.72622e-06

           Step           Time
       14650000    29300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18600e+04    6.01373e+04    4.12004e+04    3.54644e+03   -9.71553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80917e+04    3.76773e+05    9.44900e+05   -5.81517e+04   -7.29479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10908e+04   -5.85506e+06    1.17918e+06   -4.67588e+06   -1.84256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.11038e+02   -9.36824e+00    4.78384e-06

           Step           Time
       14655000    29310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14259e+04    5.96743e+04    4.15524e+04    3.76399e+03   -9.74767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83753e+04    3.77964e+05    9.48586e+05   -5.81600e+04   -7.30526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07193e+04   -5.86111e+06    1.18351e+06   -4.67760e+06   -1.84243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.11098e+02    6.23319e+00    4.72881e-06

           Step           Time
       14660000    29320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15276e+04    6.03576e+04    4.12042e+04    3.70628e+03   -9.57734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82196e+04    3.76053e+05    9.50588e+05   -5.81360e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08419e+04   -5.86100e+06    1.17870e+06   -4.68230e+06   -1.84229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11898e+02   -2.10925e+02    1.97152e+01    4.68346e-06

           Step           Time
       14665000    29330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17103e+04    6.10490e+04    4.08630e+04    3.75787e+03   -9.26656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81569e+04    3.75738e+05    9.46004e+05   -5.81754e+04   -7.29935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14134e+04   -5.85810e+06    1.17982e+06   -4.67828e+06   -1.84218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.11210e+02   -1.59402e+01    4.76084e-06

           Step           Time
       14670000    29340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17728e+04    6.02018e+04    4.09759e+04    3.61651e+03   -9.48967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80387e+04    3.77649e+05    9.47657e+05   -5.81533e+04   -7.30343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08444e+04   -5.86032e+06    1.18143e+06   -4.67888e+06   -1.84210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.11050e+02   -4.09830e+01    4.79787e-06

           Step           Time
       14675000    29350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19272e+04    6.05376e+04    4.10576e+04    3.86123e+03   -9.45298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82640e+04    3.76006e+05    9.48452e+05   -5.82016e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09638e+04   -5.86241e+06    1.18633e+06   -4.67608e+06   -1.84207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13919e+02   -2.11400e+02    6.55070e+00    4.72699e-06

           Step           Time
       14680000    29360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20955e+04    6.05970e+04    4.08038e+04    3.62706e+03   -9.49823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80574e+04    3.76567e+05    9.46766e+05   -5.81066e+04   -7.29642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11084e+04   -5.85440e+06    1.18329e+06   -4.67111e+06   -1.84195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.10712e+02   -2.30196e+01    4.75063e-06

           Step           Time
       14685000    29370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16047e+04    5.98504e+04    4.12366e+04    3.82613e+03   -9.72737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83350e+04    3.76756e+05    9.47542e+05   -5.81940e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09910e+04   -5.86240e+06    1.18245e+06   -4.67995e+06   -1.84193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.11345e+02    1.07371e+01    4.78820e-06

           Step           Time
       14690000    29380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17803e+04    5.98570e+04    4.09179e+04    3.61852e+03   -9.71598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81368e+04    3.76310e+05    9.47469e+05   -5.81935e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08625e+04   -5.86401e+06    1.18139e+06   -4.68262e+06   -1.84181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.11341e+02   -2.64035e+00    4.79655e-06

           Step           Time
       14695000    29390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15884e+04    6.00155e+04    4.11581e+04    3.60306e+03   -9.65030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81022e+04    3.75929e+05    9.51440e+05   -5.81669e+04   -7.31174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09702e+04   -5.86675e+06    1.18430e+06   -4.68245e+06   -1.84181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13380e+02   -2.11148e+02    1.99152e+01    4.76227e-06

           Step           Time
       14700000    29400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19721e+04    6.01385e+04    4.13802e+04    3.90307e+03   -9.58407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79677e+04    3.76278e+05    9.45215e+05   -5.81295e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11244e+04   -5.86370e+06    1.17964e+06   -4.68406e+06   -1.84163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12147e+02   -2.10877e+02   -8.33435e+01    4.71493e-06

           Step           Time
       14705000    29410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18070e+04    6.04004e+04    4.13116e+04    3.69838e+03   -9.76669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84207e+04    3.76392e+05    9.52659e+05   -5.82242e+04   -7.31098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10018e+04   -5.86328e+06    1.18727e+06   -4.67601e+06   -1.84156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14167e+02   -2.11564e+02    7.87810e+01    4.78307e-06

           Step           Time
       14710000    29420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16667e+04    6.05889e+04    4.10882e+04    3.50126e+03   -9.69426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82242e+04    3.76604e+05    9.50617e+05   -5.81895e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13067e+04   -5.85898e+06    1.18142e+06   -4.67756e+06   -1.84146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.11312e+02    2.72041e+01    4.75639e-06

Writing checkpoint, step 14713500 at Tue Sep 19 05:18:49 2023


           Step           Time
       14715000    29430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14347e+04    5.98377e+04    4.12689e+04    3.51538e+03   -9.59520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83134e+04    3.77412e+05    9.46766e+05   -5.81178e+04   -7.30794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11414e+04   -5.86596e+06    1.18461e+06   -4.68135e+06   -1.84146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.10792e+02   -2.20511e+01    4.73897e-06

           Step           Time
       14720000    29440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17320e+04    6.06177e+04    4.11663e+04    3.65929e+03   -9.55379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82561e+04    3.76690e+05    9.46791e+05   -5.81365e+04   -7.30262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09473e+04   -5.86045e+06    1.18265e+06   -4.67780e+06   -1.84126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.10928e+02   -3.26147e+01    4.80348e-06

           Step           Time
       14725000    29450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14609e+04    6.07860e+04    4.11010e+04    3.50987e+03   -9.58129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81995e+04    3.78019e+05    9.43685e+05   -5.80585e+04   -7.29645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11225e+04   -5.85621e+06    1.18295e+06   -4.67326e+06   -1.84128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.10363e+02   -6.02524e+01    4.69676e-06

           Step           Time
       14730000    29460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15775e+04    6.00296e+04    4.14602e+04    3.73786e+03   -9.76230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83086e+04    3.77535e+05    9.47012e+05   -5.81294e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08058e+04   -5.86128e+06    1.18297e+06   -4.67832e+06   -1.84120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.10876e+02   -3.47767e+00    4.70961e-06

           Step           Time
       14735000    29470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15867e+04    6.06647e+04    4.12584e+04    3.82887e+03   -9.72350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82765e+04    3.77225e+05    9.47700e+05   -5.81805e+04   -7.30163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11543e+04   -5.85784e+06    1.18294e+06   -4.67489e+06   -1.84106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.11247e+02    4.09561e+01    4.70927e-06

           Step           Time
       14740000    29480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11871e+04    6.00350e+04    4.16747e+04    3.67111e+03   -9.86673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80696e+04    3.77720e+05    9.48851e+05   -5.81328e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09489e+04   -5.86212e+06    1.18062e+06   -4.68150e+06   -1.84099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.10901e+02    7.10422e+00    4.78889e-06

           Step           Time
       14745000    29490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16580e+04    6.02471e+04    4.11345e+04    3.61283e+03   -9.74783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80754e+04    3.77278e+05    9.47821e+05   -5.80838e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07823e+04   -5.86042e+06    1.18037e+06   -4.68004e+06   -1.84091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12342e+02   -2.10546e+02   -2.65964e+01    4.71894e-06

           Step           Time
       14750000    29500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16756e+04    6.03396e+04    4.13390e+04    3.70876e+03   -9.86565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81730e+04    3.77309e+05    9.45834e+05   -5.80897e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11382e+04   -5.86039e+06    1.18408e+06   -4.67630e+06   -1.84084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.10588e+02   -3.91945e+01    4.73542e-06

           Step           Time
       14755000    29510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13492e+04    5.98576e+04    4.13035e+04    3.65266e+03   -9.71379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84628e+04    3.77186e+05    9.48603e+05   -5.82008e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09949e+04   -5.86430e+06    1.18476e+06   -4.67954e+06   -1.84083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.11394e+02    3.75411e+01    4.75126e-06

           Step           Time
       14760000    29520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15129e+04    6.02381e+04    4.07817e+04    3.76105e+03   -9.67414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83312e+04    3.76808e+05    9.47394e+05   -5.81111e+04   -7.29904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11856e+04   -5.85681e+06    1.18181e+06   -4.67500e+06   -1.84066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.10744e+02    2.26603e+01    4.71472e-06

           Step           Time
       14765000    29530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13069e+04    6.03784e+04    4.09156e+04    3.70812e+03   -9.63634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83786e+04    3.77080e+05    9.46294e+05   -5.81322e+04   -7.30177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08100e+04   -5.86067e+06    1.17934e+06   -4.68132e+06   -1.84063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12068e+02   -2.10897e+02    1.75074e+01    4.65854e-06

           Step           Time
       14770000    29540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17108e+04    6.07688e+04    4.13740e+04    3.91334e+03   -9.80936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82660e+04    3.77230e+05    9.51664e+05   -5.82678e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11846e+04   -5.85961e+06    1.18332e+06   -4.67630e+06   -1.84046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11880e+02    9.02799e+01    4.71337e-06

           Step           Time
       14775000    29550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20076e+04    5.96490e+04    4.12625e+04    3.80962e+03   -9.69543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79290e+04    3.76904e+05    9.46742e+05   -5.81849e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09493e+04   -5.86250e+06    1.18201e+06   -4.68049e+06   -1.84047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.11279e+02   -2.11821e+01    4.74858e-06

           Step           Time
       14780000    29560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15631e+04    6.01971e+04    4.15135e+04    3.66325e+03   -9.71178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82862e+04    3.76976e+05    9.48581e+05   -5.81188e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11743e+04   -5.86154e+06    1.18250e+06   -4.67904e+06   -1.84031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.10800e+02    1.13650e+01    4.67411e-06

           Step           Time
       14785000    29570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18467e+04    6.09377e+04    4.08060e+04    3.82968e+03   -9.55943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80106e+04    3.75902e+05    9.48711e+05   -5.81711e+04   -7.30736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11976e+04   -5.86385e+06    1.18210e+06   -4.68174e+06   -1.84026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11178e+02   -4.39171e+01    4.75903e-06

           Step           Time
       14790000    29580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15571e+04    6.00719e+04    4.10938e+04    3.72759e+03   -9.76110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82299e+04    3.76496e+05    9.47188e+05   -5.81409e+04   -7.30752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09235e+04   -5.86613e+06    1.17903e+06   -4.68710e+06   -1.84024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11987e+02   -2.10960e+02   -4.81534e+01    4.74928e-06

           Step           Time
       14795000    29590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18578e+04    6.06278e+04    4.09688e+04    3.55364e+03   -9.74840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80838e+04    3.76856e+05    9.50189e+05   -5.81816e+04   -7.30876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09014e+04   -5.86365e+06    1.18445e+06   -4.67920e+06   -1.84007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.11255e+02    1.55590e+01    4.68993e-06

           Step           Time
       14800000    29600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14587e+04    6.02088e+04    4.11857e+04    3.55705e+03   -9.64101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81741e+04    3.77022e+05    9.49282e+05   -5.81366e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11924e+04   -5.86009e+06    1.18008e+06   -4.68001e+06   -1.83997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12264e+02   -2.10929e+02    3.41735e+01    4.73030e-06

           Step           Time
       14805000    29610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14826e+04    6.03818e+04    4.12029e+04    3.66596e+03   -9.76194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81349e+04    3.77341e+05    9.42645e+05   -5.81988e+04   -7.29725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12878e+04   -5.85907e+06    1.18176e+06   -4.67731e+06   -1.83992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.11380e+02   -3.14914e+01    4.72561e-06

           Step           Time
       14810000    29620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13843e+04    6.05120e+04    4.10082e+04    3.63621e+03   -9.67410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81548e+04    3.77318e+05    9.45347e+05   -5.80725e+04   -7.30363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07945e+04   -5.86323e+06    1.18302e+06   -4.68020e+06   -1.83986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.10465e+02   -2.38893e+01    4.72455e-06

           Step           Time
       14815000    29630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16278e+04    6.07029e+04    4.12967e+04    3.74354e+03   -9.74058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82591e+04    3.76905e+05    9.53656e+05   -5.81946e+04   -7.31129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07805e+04   -5.86226e+06    1.18479e+06   -4.67746e+06   -1.83977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.11349e+02    8.80963e+01    4.72373e-06

           Step           Time
       14820000    29640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14805e+04    5.99365e+04    4.11551e+04    3.59861e+03   -9.81789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82797e+04    3.77662e+05    9.49749e+05   -5.81184e+04   -7.30609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08480e+04   -5.86132e+06    1.18091e+06   -4.68041e+06   -1.83964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.10797e+02    4.78692e+01    4.70210e-06

           Step           Time
       14825000    29650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16779e+04    5.98706e+04    4.08807e+04    3.70934e+03   -9.66874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83108e+04    3.77496e+05    9.45228e+05   -5.80953e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11627e+04   -5.86211e+06    1.18151e+06   -4.68060e+06   -1.83956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.10629e+02   -4.17213e+01    4.69743e-06

           Step           Time
       14830000    29660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17313e+04    5.97617e+04    4.11304e+04    3.66540e+03   -9.67384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82381e+04    3.78225e+05    9.48042e+05   -5.81870e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07985e+04   -5.86077e+06    1.18264e+06   -4.67812e+06   -1.83948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.11294e+02    8.51579e+00    4.66711e-06

           Step           Time
       14835000    29670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19828e+04    6.00767e+04    4.12048e+04    3.62662e+03   -9.87127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82015e+04    3.77770e+05    9.43369e+05   -5.81472e+04   -7.29855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12995e+04   -5.85904e+06    1.18334e+06   -4.67570e+06   -1.83938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.11005e+02   -5.03141e+01    4.66476e-06

           Step           Time
       14840000    29680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21140e+04    6.04896e+04    4.13065e+04    3.70927e+03   -9.93973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81453e+04    3.76890e+05    9.41182e+05   -5.80469e+04   -7.29542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10284e+04   -5.85854e+06    1.17919e+06   -4.67935e+06   -1.83923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12029e+02   -2.10279e+02   -1.26842e+02    4.77121e-06

           Step           Time
       14845000    29690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21271e+04    6.01128e+04    4.13704e+04    3.69179e+03   -9.75994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79708e+04    3.76716e+05    9.46527e+05   -5.81367e+04   -7.30123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10039e+04   -5.85960e+06    1.18409e+06   -4.67552e+06   -1.83920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.10929e+02   -3.12079e+01    4.68673e-06

           Step           Time
       14850000    29700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16549e+04    6.03153e+04    4.13401e+04    3.69671e+03   -9.73039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82777e+04    3.77228e+05    9.47412e+05   -5.81592e+04   -7.30516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11598e+04   -5.86196e+06    1.18500e+06   -4.67696e+06   -1.83912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.11092e+02    2.28536e+01    4.67899e-06

           Step           Time
       14855000    29710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16731e+04    6.03016e+04    4.13743e+04    3.68091e+03   -9.92897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79448e+04    3.76966e+05    9.48436e+05   -5.80461e+04   -7.30539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13972e+04   -5.86159e+06    1.18432e+06   -4.67727e+06   -1.83909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.10274e+02   -7.63743e+01    4.76319e-06

           Step           Time
       14860000    29720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17473e+04    5.99648e+04    4.14383e+04    3.66917e+03   -9.69764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81056e+04    3.77180e+05    9.53747e+05   -5.82069e+04   -7.31670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08539e+04   -5.86789e+06    1.18539e+06   -4.68250e+06   -1.83898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13670e+02   -2.11439e+02    4.97627e+01    4.67498e-06

           Step           Time
       14865000    29730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12045e+04    6.05018e+04    4.09406e+04    3.76955e+03   -9.70203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82215e+04    3.77198e+05    9.47166e+05   -5.81681e+04   -7.30513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09653e+04   -5.86304e+06    1.18333e+06   -4.67971e+06   -1.83881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.11157e+02    3.16583e+00    4.59778e-06

           Step           Time
       14870000    29740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20002e+04    5.99718e+04    4.09938e+04    3.63730e+03   -9.61669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81170e+04    3.77369e+05    9.50212e+05   -5.82073e+04   -7.30453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09321e+04   -5.85912e+06    1.18358e+06   -4.67554e+06   -1.83882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.11441e+02    2.28582e+01    4.70235e-06

           Step           Time
       14875000    29750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16277e+04    6.00714e+04    4.13788e+04    3.75769e+03   -9.55425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81004e+04    3.76918e+05    9.47007e+05   -5.81578e+04   -7.29895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11925e+04   -5.85661e+06    1.18263e+06   -4.67398e+06   -1.83872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.11082e+02    3.76937e+01    4.73976e-06

Writing checkpoint, step 14878700 at Tue Sep 19 05:33:49 2023


           Step           Time
       14880000    29760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13685e+04    6.06008e+04    4.13099e+04    3.58545e+03   -9.64080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83352e+04    3.76771e+05    9.49019e+05   -5.82412e+04   -7.30980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10286e+04   -5.86567e+06    1.18206e+06   -4.68361e+06   -1.83860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.11688e+02    1.16377e+01    4.72041e-06

           Step           Time
       14885000    29770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18901e+04    6.07724e+04    4.15112e+04    3.69622e+03   -9.65243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82385e+04    3.77132e+05    9.45986e+05   -5.81433e+04   -7.29811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12107e+04   -5.85547e+06    1.18559e+06   -4.66988e+06   -1.83851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13723e+02   -2.10977e+02   -7.76533e+00    4.77693e-06

           Step           Time
       14890000    29780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15191e+04    5.98542e+04    4.12959e+04    3.78410e+03   -9.66876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81732e+04    3.78070e+05    9.45350e+05   -5.81402e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10498e+04   -5.86100e+06    1.18322e+06   -4.67778e+06   -1.83841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.10955e+02   -3.26655e+01    4.60928e-06

           Step           Time
       14895000    29790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14212e+04    6.04629e+04    4.11740e+04    3.73423e+03   -9.57630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81538e+04    3.76963e+05    9.46943e+05   -5.81804e+04   -7.30050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09665e+04   -5.85844e+06    1.18145e+06   -4.67698e+06   -1.83838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.11246e+02   -1.30156e+01    4.58045e-06

           Step           Time
       14900000    29800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18389e+04    6.01875e+04    4.09723e+04    3.73627e+03   -9.71391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80929e+04    3.77296e+05    9.48067e+05   -5.81584e+04   -7.30581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09082e+04   -5.86259e+06    1.17934e+06   -4.68325e+06   -1.83821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.11087e+02    4.86086e+00    4.60953e-06

           Step           Time
       14905000    29810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22209e+04    6.07898e+04    4.12386e+04    3.62726e+03   -9.69068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81121e+04    3.76629e+05    9.47603e+05   -5.81563e+04   -7.29964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10117e+04   -5.85625e+06    1.18783e+06   -4.66843e+06   -1.83813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14314e+02   -2.11071e+02    1.78888e+01    4.77211e-06

           Step           Time
       14910000    29820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17919e+04    5.98109e+04    4.12227e+04    3.68120e+03   -9.59781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81878e+04    3.77124e+05    9.44909e+05   -5.81398e+04   -7.30013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12456e+04   -5.85990e+06    1.18154e+06   -4.67836e+06   -1.83807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12650e+02   -2.10952e+02   -4.91718e+01    4.65035e-06

           Step           Time
       14915000    29830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18742e+04    6.05087e+04    4.10919e+04    3.65418e+03   -9.58178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83870e+04    3.76984e+05    9.44614e+05   -5.81562e+04   -7.30017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12124e+04   -5.85958e+06    1.18184e+06   -4.67774e+06   -1.83793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.11071e+02   -1.65336e+01    4.68666e-06

           Step           Time
       14920000    29840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19483e+04    6.07637e+04    4.11983e+04    3.64376e+03   -9.60992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82498e+04    3.77008e+05    9.51169e+05   -5.82063e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08530e+04   -5.85930e+06    1.18465e+06   -4.67466e+06   -1.83782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.11434e+02    5.68340e+01    4.73098e-06

           Step           Time
       14925000    29850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16745e+04    6.02638e+04    4.11743e+04    3.53423e+03   -9.70560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80370e+04    3.76254e+05    9.48779e+05   -5.81767e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11554e+04   -5.86265e+06    1.17945e+06   -4.68320e+06   -1.83773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12098e+02   -2.11220e+02   -1.28187e+00    4.77766e-06

           Step           Time
       14930000    29860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17123e+04    6.12012e+04    4.12918e+04    3.70138e+03   -9.70645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82378e+04    3.76338e+05    9.49435e+05   -5.81361e+04   -7.30049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08534e+04   -5.85556e+06    1.18420e+06   -4.67136e+06   -1.83767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.10925e+02    3.01657e+01    4.70073e-06

           Step           Time
       14935000    29870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19379e+04    5.97251e+04    4.11775e+04    3.74492e+03   -9.47780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83099e+04    3.76718e+05    9.42855e+05   -5.81542e+04   -7.29906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05724e+04   -5.86166e+06    1.18160e+06   -4.68005e+06   -1.83773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.11056e+02   -7.45644e+01    4.68490e-06

           Step           Time
       14940000    29880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21212e+04    6.01733e+04    4.13823e+04    3.72910e+03   -9.68466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81571e+04    3.76520e+05    9.42129e+05   -5.80724e+04   -7.29774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11508e+04   -5.86013e+06    1.18324e+06   -4.67689e+06   -1.83750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.10464e+02   -1.33452e+02    4.70303e-06

           Step           Time
       14945000    29890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12985e+04    5.99439e+04    4.15079e+04    3.70355e+03   -9.59384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82583e+04    3.78378e+05    9.46726e+05   -5.80888e+04   -7.30301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12578e+04   -5.85962e+06    1.18045e+06   -4.67917e+06   -1.83742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.10582e+02   -1.70146e+01    4.74634e-06

           Step           Time
       14950000    29900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15661e+04    6.04235e+04    4.14425e+04    3.67425e+03   -9.65818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81591e+04    3.77248e+05    9.51398e+05   -5.81972e+04   -7.31258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10786e+04   -5.86545e+06    1.18430e+06   -4.68115e+06   -1.83734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13380e+02   -2.11368e+02    5.08425e+01    4.63324e-06

           Step           Time
       14955000    29910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18937e+04    6.06392e+04    4.11592e+04    3.65202e+03   -9.52997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80905e+04    3.76733e+05    9.46658e+05   -5.81537e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10085e+04   -5.86107e+06    1.18242e+06   -4.67864e+06   -1.83720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.11053e+02   -5.19527e+01    4.67629e-06

           Step           Time
       14960000    29920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14388e+04    6.02273e+04    4.11789e+04    3.66340e+03   -9.85662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84542e+04    3.77280e+05    9.44311e+05   -5.81364e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08189e+04   -5.86060e+06    1.18237e+06   -4.67822e+06   -1.83713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.10927e+02   -7.72062e+00    4.65165e-06

           Step           Time
       14965000    29930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18479e+04    6.05860e+04    4.11330e+04    3.56044e+03   -9.59889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82542e+04    3.78110e+05    9.47746e+05   -5.81706e+04   -7.30200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11540e+04   -5.85737e+06    1.18298e+06   -4.67439e+06   -1.83698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11175e+02    1.58792e+01    4.66242e-06

           Step           Time
       14970000    29940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22392e+04    6.03026e+04    4.11922e+04    3.79076e+03   -9.59922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83385e+04    3.76802e+05    9.48181e+05   -5.81603e+04   -7.30516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13953e+04   -5.86068e+06    1.18807e+06   -4.67261e+06   -1.83690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14378e+02   -2.11100e+02    7.62666e+00    4.66848e-06

           Step           Time
       14975000    29950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15727e+04    6.02303e+04    4.14994e+04    3.78777e+03   -9.65981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82954e+04    3.76831e+05    9.42171e+05   -5.81763e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11784e+04   -5.86492e+06    1.18162e+06   -4.68330e+06   -1.83688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.11217e+02   -8.17115e+01    4.75864e-06

           Step           Time
       14980000    29960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21344e+04    6.06855e+04    4.14258e+04    3.71368e+03   -9.70359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83977e+04    3.76800e+05    9.42757e+05   -5.81652e+04   -7.29993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11293e+04   -5.86075e+06    1.18750e+06   -4.67325e+06   -1.83677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14227e+02   -2.11136e+02   -3.90306e+01    4.73395e-06

           Step           Time
       14985000    29970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20016e+04    6.06010e+04    4.13973e+04    3.68026e+03   -9.61825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80270e+04    3.76383e+05    9.45870e+05   -5.82173e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11110e+04   -5.86169e+06    1.18198e+06   -4.67971e+06   -1.83666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.11514e+02   -2.33263e+01    4.72800e-06

           Step           Time
       14990000    29980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16966e+04    6.02561e+04    4.13944e+04    3.75089e+03   -9.69042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80594e+04    3.77731e+05    9.51814e+05   -5.82620e+04   -7.31092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09620e+04   -5.86320e+06    1.18487e+06   -4.67834e+06   -1.83656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.11838e+02    8.43832e+01    4.68795e-06

           Step           Time
       14995000    29990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18028e+04    6.03248e+04    4.09854e+04    3.66559e+03   -9.58142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83276e+04    3.76953e+05    9.40747e+05   -5.80423e+04   -7.29143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13187e+04   -5.85493e+06    1.18497e+06   -4.66996e+06   -1.83654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13557e+02   -2.10246e+02   -8.33496e+01    4.73085e-06

           Step           Time
       15000000    30000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18535e+04    6.05646e+04    4.12527e+04    3.70712e+03   -9.61411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82047e+04    3.76397e+05    9.46551e+05   -5.82076e+04   -7.30117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08681e+04   -5.85960e+06    1.18370e+06   -4.67590e+06   -1.83643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.11444e+02   -4.28371e+00    4.68673e-06

           Step           Time
       15005000    30010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18328e+04    6.03858e+04    4.15296e+04    3.52241e+03   -9.68957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82034e+04    3.76313e+05    9.51777e+05   -5.81772e+04   -7.30889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09904e+04   -5.86220e+06    1.18344e+06   -4.67876e+06   -1.83634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.11223e+02    3.10512e+01    4.65419e-06

           Step           Time
       15010000    30020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15454e+04    6.01684e+04    4.11749e+04    3.70093e+03   -9.78581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82378e+04    3.77024e+05    9.51062e+05   -5.81476e+04   -7.30865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08853e+04   -5.86279e+06    1.17983e+06   -4.68296e+06   -1.83627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12198e+02   -2.11008e+02    2.75265e+01    4.74652e-06

           Step           Time
       15015000    30030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22076e+04    6.05746e+04    4.12747e+04    3.60322e+03   -9.70546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79581e+04    3.75621e+05    9.47621e+05   -5.81050e+04   -7.29919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09389e+04   -5.85720e+06    1.18168e+06   -4.67552e+06   -1.83623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.10700e+02   -3.36173e+01    4.68051e-06

           Step           Time
       15020000    30040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14263e+04    6.07456e+04    4.12797e+04    3.68154e+03   -9.66259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82199e+04    3.75992e+05    9.50146e+05   -5.81904e+04   -7.30355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12933e+04   -5.85862e+06    1.18166e+06   -4.67696e+06   -1.83622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.11319e+02    5.38744e+01    4.76860e-06

           Step           Time
       15025000    30050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14408e+04    6.01636e+04    4.13629e+04    3.74802e+03   -9.59131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82238e+04    3.76448e+05    9.45859e+05   -5.82309e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06480e+04   -5.86408e+06    1.18287e+06   -4.68121e+06   -1.83605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.11613e+02   -1.64448e+01    4.65521e-06

           Step           Time
       15030000    30060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20391e+04    6.06221e+04    4.13425e+04    3.73077e+03   -9.59728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80732e+04    3.76770e+05    9.48279e+05   -5.81840e+04   -7.30860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05087e+04   -5.86502e+06    1.18597e+06   -4.67905e+06   -1.83591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.11272e+02   -6.38038e+00    4.77266e-06

           Step           Time
       15035000    30070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19667e+04    6.01242e+04    4.11863e+04    3.71328e+03   -9.82533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82314e+04    3.76427e+05    9.47709e+05   -5.81174e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08016e+04   -5.85994e+06    1.18266e+06   -4.67728e+06   -1.83581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.10789e+02   -1.51387e+01    4.73199e-06

           Step           Time
       15040000    30080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13932e+04    5.98479e+04    4.13271e+04    3.74712e+03   -9.69573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82220e+04    3.76599e+05    9.48088e+05   -5.80356e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11873e+04   -5.86010e+06    1.18300e+06   -4.67710e+06   -1.83581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.10197e+02   -3.37226e+01    4.84356e-06

Writing checkpoint, step 15044200 at Tue Sep 19 05:48:49 2023


           Step           Time
       15045000    30090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15884e+04    6.05035e+04    4.11907e+04    3.48225e+03   -9.65400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82068e+04    3.76365e+05    9.50498e+05   -5.81634e+04   -7.30395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08355e+04   -5.85910e+06    1.18362e+06   -4.67548e+06   -1.83571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.11123e+02    5.53526e+01    4.81209e-06

           Step           Time
       15050000    30100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20690e+04    5.98724e+04    4.17903e+04    3.64934e+03   -9.75118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81372e+04    3.77302e+05    9.46464e+05   -5.81304e+04   -7.30009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11424e+04   -5.85755e+06    1.18077e+06   -4.67678e+06   -1.83556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.10884e+02   -5.83670e+01    4.72294e-06

           Step           Time
       15055000    30110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14802e+04    6.02708e+04    4.15295e+04    3.75681e+03   -9.89890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81753e+04    3.76910e+05    9.50128e+05   -5.82252e+04   -7.31121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06699e+04   -5.86641e+06    1.18003e+06   -4.68638e+06   -1.83547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12252e+02   -2.11571e+02    8.00111e+00    4.68733e-06

           Step           Time
       15060000    30120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15632e+04    5.97319e+04    4.17274e+04    3.71487e+03   -9.70631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83195e+04    3.76605e+05    9.47149e+05   -5.80731e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07846e+04   -5.86098e+06    1.18213e+06   -4.67884e+06   -1.83547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.10468e+02   -1.97587e+01    4.77536e-06

           Step           Time
       15065000    30130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15517e+04    6.05219e+04    4.12614e+04    3.47695e+03   -9.66812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82481e+04    3.76420e+05    9.46748e+05   -5.81927e+04   -7.29934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10823e+04   -5.85789e+06    1.18365e+06   -4.67424e+06   -1.83536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.11336e+02    2.56380e+01    4.69058e-06

           Step           Time
       15070000    30140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13233e+04    6.05199e+04    4.13390e+04    3.60267e+03   -9.64121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83721e+04    3.75791e+05    9.50080e+05   -5.81593e+04   -7.30805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08687e+04   -5.86395e+06    1.18184e+06   -4.68211e+06   -1.83520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.11093e+02    2.74790e+01    4.67097e-06

           Step           Time
       15075000    30150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13331e+04    5.99015e+04    4.11958e+04    3.76824e+03   -9.53995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85241e+04    3.76171e+05    9.50335e+05   -5.81652e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09620e+04   -5.86244e+06    1.17868e+06   -4.68376e+06   -1.83508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11893e+02   -2.11136e+02    6.93455e+01    4.73984e-06

           Step           Time
       15080000    30160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17107e+04    5.96356e+04    4.13466e+04    3.67952e+03   -9.78134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84104e+04    3.76486e+05    9.43554e+05   -5.81044e+04   -7.29678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13463e+04   -5.85849e+06    1.18169e+06   -4.67680e+06   -1.83508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.10695e+02   -3.30844e+01    4.81996e-06

           Step           Time
       15085000    30170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14851e+04    6.03746e+04    4.11937e+04    3.81021e+03   -9.69807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80762e+04    3.75902e+05    9.45648e+05   -5.81569e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11017e+04   -5.86286e+06    1.18462e+06   -4.67824e+06   -1.83487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.11075e+02   -8.92675e+00    4.74134e-06

           Step           Time
       15090000    30180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19368e+04    5.97694e+04    4.09247e+04    3.59040e+03   -9.42859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82034e+04    3.77749e+05    9.50235e+05   -5.81367e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11164e+04   -5.86010e+06    1.18273e+06   -4.67737e+06   -1.83483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.10930e+02    8.30265e+00    4.72765e-06

           Step           Time
       15095000    30190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16882e+04    6.05440e+04    4.11568e+04    3.71535e+03   -9.64431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81356e+04    3.77439e+05    9.45342e+05   -5.81833e+04   -7.29960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11466e+04   -5.85826e+06    1.18187e+06   -4.67639e+06   -1.83474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.11267e+02   -1.31007e+01    4.77487e-06

           Step           Time
       15100000    30200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16347e+04    6.07379e+04    4.10899e+04    3.60832e+03   -9.50561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81701e+04    3.77067e+05    9.45315e+05   -5.81909e+04   -7.30200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10585e+04   -5.86102e+06    1.18066e+06   -4.68036e+06   -1.83461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12417e+02   -2.11322e+02   -2.22395e+01    4.71536e-06

           Step           Time
       15105000    30210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15741e+04    6.02616e+04    4.15467e+04    3.71105e+03   -9.87873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83460e+04    3.76476e+05    9.43689e+05   -5.80597e+04   -7.29848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13850e+04   -5.85943e+06    1.18295e+06   -4.67648e+06   -1.83454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.10372e+02   -4.73122e+01    4.66300e-06

           Step           Time
       15110000    30220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16428e+04    5.98581e+04    4.11791e+04    3.50592e+03   -9.89999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81980e+04    3.77781e+05    9.47708e+05   -5.81358e+04   -7.30211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11166e+04   -5.85915e+06    1.18120e+06   -4.67795e+06   -1.83446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.10923e+02    3.71344e+00    4.81545e-06

           Step           Time
       15115000    30230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16326e+04    5.98957e+04    4.08915e+04    3.74058e+03   -9.65087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83903e+04    3.78622e+05    9.47559e+05   -5.81637e+04   -7.30964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09606e+04   -5.86576e+06    1.18290e+06   -4.68286e+06   -1.83441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.11125e+02   -1.66727e+01    4.74109e-06

           Step           Time
       15120000    30240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14772e+04    6.02705e+04    4.13945e+04    3.73583e+03   -9.70043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82006e+04    3.77926e+05    9.45562e+05   -5.81072e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13894e+04   -5.85915e+06    1.18257e+06   -4.67657e+06   -1.83429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.10715e+02   -3.77235e+01    4.76363e-06

           Step           Time
       15125000    30250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19419e+04    6.01102e+04    4.14326e+04    3.77550e+03   -9.54863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82781e+04    3.76839e+05    9.47363e+05   -5.81467e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09768e+04   -5.86056e+06    1.18621e+06   -4.67435e+06   -1.83415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13885e+02   -2.11002e+02   -1.11049e+00    4.67145e-06

           Step           Time
       15130000    30260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12092e+04    5.98874e+04    4.11070e+04    3.67869e+03   -9.52031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82504e+04    3.76438e+05    9.49839e+05   -5.80429e+04   -7.30896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10048e+04   -5.86511e+06    1.17779e+06   -4.68732e+06   -1.83402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11658e+02   -2.10250e+02   -2.01180e+01    4.73997e-06

           Step           Time
       15135000    30270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19712e+04    5.97527e+04    4.13457e+04    3.65616e+03   -9.64583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80723e+04    3.76162e+05    9.48846e+05   -5.81543e+04   -7.30660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11455e+04   -5.86345e+06    1.18129e+06   -4.68216e+06   -1.83400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.11057e+02   -2.05475e+01    4.75627e-06

           Step           Time
       15140000    30280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19170e+04    6.05919e+04    4.11274e+04    3.69487e+03   -9.81417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79144e+04    3.77226e+05    9.47867e+05   -5.81364e+04   -7.30174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11557e+04   -5.85820e+06    1.17995e+06   -4.67824e+06   -1.83386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.10927e+02   -3.89011e+01    4.69603e-06

           Step           Time
       15145000    30290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15116e+04    6.00324e+04    4.11055e+04    3.76894e+03   -9.46533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83703e+04    3.76712e+05    9.46337e+05   -5.81496e+04   -7.30254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13398e+04   -5.86098e+06    1.18103e+06   -4.67995e+06   -1.83384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.11023e+02   -1.01844e+01    4.78600e-06

           Step           Time
       15150000    30300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16974e+04    6.04821e+04    4.14349e+04    3.65819e+03   -9.51565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83212e+04    3.76644e+05    9.43571e+05   -5.80423e+04   -7.29294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11916e+04   -5.85350e+06    1.18571e+06   -4.66780e+06   -1.83370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13753e+02   -2.10246e+02   -2.34312e+01    4.77163e-06

           Step           Time
       15155000    30310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13438e+04    6.02680e+04    4.11935e+04    3.64095e+03   -9.75455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83032e+04    3.77392e+05    9.55490e+05   -5.81894e+04   -7.31450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11714e+04   -5.86364e+06    1.18000e+06   -4.68364e+06   -1.83354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12244e+02   -2.11311e+02    9.21725e+01    4.76047e-06

           Step           Time
       15160000    30320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09942e+04    6.03972e+04    4.11067e+04    3.74834e+03   -9.56230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82447e+04    3.77007e+05    9.46881e+05   -5.81544e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11063e+04   -5.86321e+06    1.17907e+06   -4.68414e+06   -1.83347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11998e+02   -2.11058e+02   -1.85004e+01    4.75157e-06

           Step           Time
       15165000    30330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15668e+04    6.03397e+04    4.09939e+04    3.83816e+03   -9.61502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82008e+04    3.76833e+05    9.50324e+05   -5.81810e+04   -7.31072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09765e+04   -5.86545e+06    1.18306e+06   -4.68239e+06   -1.83348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.11250e+02   -1.37450e+01    4.80356e-06

           Step           Time
       15170000    30340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16225e+04    6.01761e+04    4.10341e+04    3.83502e+03   -9.56044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83086e+04    3.76756e+05    9.45842e+05   -5.81126e+04   -7.30066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12280e+04   -5.85953e+06    1.18388e+06   -4.67565e+06   -1.83339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.10755e+02   -4.68824e+01    4.75458e-06

           Step           Time
       15175000    30350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16748e+04    6.06557e+04    4.07679e+04    3.64267e+03   -9.46964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81782e+04    3.77100e+05    9.50005e+05   -5.81126e+04   -7.30786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12129e+04   -5.86221e+06    1.18200e+06   -4.68021e+06   -1.83334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.10755e+02    6.80964e+00    4.68260e-06

           Step           Time
       15180000    30360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17388e+04    6.04947e+04    4.11750e+04    3.68556e+03   -9.55259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84223e+04    3.76579e+05    9.48277e+05   -5.81336e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10839e+04   -5.85651e+06    1.18390e+06   -4.67261e+06   -1.83313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.10907e+02    4.08157e+01    4.73361e-06

           Step           Time
       15185000    30370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17296e+04    6.00111e+04    4.11990e+04    3.60868e+03   -9.66385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83942e+04    3.76510e+05    9.49574e+05   -5.81415e+04   -7.30957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10389e+04   -5.86531e+06    1.18322e+06   -4.68209e+06   -1.83310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.10964e+02   -5.42713e+00    4.74729e-06

           Step           Time
       15190000    30380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15656e+04    6.04101e+04    4.11048e+04    3.57773e+03   -9.60808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82151e+04    3.76498e+05    9.47526e+05   -5.81644e+04   -7.30166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11876e+04   -5.85934e+06    1.18323e+06   -4.67612e+06   -1.83301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.11130e+02    1.55311e+01    4.78732e-06

           Step           Time
       15195000    30390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16603e+04    5.98464e+04    4.12042e+04    3.71605e+03   -9.66303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83008e+04    3.76688e+05    9.42911e+05   -5.80975e+04   -7.30192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07408e+04   -5.86461e+06    1.17977e+06   -4.68484e+06   -1.83287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12182e+02   -2.10645e+02   -8.74340e+01    4.69749e-06

           Step           Time
       15200000    30400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11703e+04    6.06475e+04    4.09256e+04    3.65943e+03   -9.87300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83751e+04    3.77234e+05    9.51549e+05   -5.81655e+04   -7.31194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11305e+04   -5.86529e+06    1.17926e+06   -4.68603e+06   -1.83283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12048e+02   -2.11138e+02    3.76611e+01    4.65467e-06

           Step           Time
       15205000    30410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15121e+04    5.96723e+04    4.13661e+04    3.49698e+03   -9.56769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82958e+04    3.76853e+05    9.45733e+05   -5.81233e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07919e+04   -5.86375e+06    1.18034e+06   -4.68341e+06   -1.83278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12333e+02   -2.10832e+02   -2.89232e+01    4.67024e-06

Writing checkpoint, step 15207800 at Tue Sep 19 06:03:49 2023


           Step           Time
       15210000    30420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17648e+04    6.03116e+04    4.11999e+04    3.54395e+03   -9.48129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82660e+04    3.76898e+05    9.51952e+05   -5.81626e+04   -7.31111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09128e+04   -5.86390e+06    1.18317e+06   -4.68073e+06   -1.83261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.11117e+02    4.65090e+01    4.70505e-06

           Step           Time
       15215000    30430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16745e+04    5.95210e+04    4.15881e+04    3.87526e+03   -9.67446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84783e+04    3.77537e+05    9.51121e+05   -5.81312e+04   -7.30956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10566e+04   -5.86252e+06    1.18369e+06   -4.67882e+06   -1.83261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.10890e+02    4.40956e+01    4.84472e-06

           Step           Time
       15220000    30440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13837e+04    6.01771e+04    4.15371e+04    3.72864e+03   -9.70013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83165e+04    3.76309e+05    9.50818e+05   -5.81227e+04   -7.30615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12195e+04   -5.86049e+06    1.18258e+06   -4.67790e+06   -1.83247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.10828e+02    5.79408e+01    4.80152e-06

           Step           Time
       15225000    30450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15106e+04    6.03470e+04    4.12203e+04    3.67781e+03   -9.63284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83762e+04    3.76254e+05    9.49053e+05   -5.80603e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08204e+04   -5.85921e+06    1.18307e+06   -4.67614e+06   -1.83241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.10376e+02    1.90899e+01    4.75474e-06

           Step           Time
       15230000    30460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18086e+04    6.01063e+04    4.08789e+04    3.62821e+03   -9.56503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83144e+04    3.76443e+05    9.45910e+05   -5.81258e+04   -7.30177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09127e+04   -5.86146e+06    1.18135e+06   -4.68010e+06   -1.83235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.10850e+02   -2.42860e+01    4.71030e-06

           Step           Time
       15235000    30470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17117e+04    6.03533e+04    4.12117e+04    3.60082e+03   -9.84362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82214e+04    3.76740e+05    9.47819e+05   -5.81892e+04   -7.30224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12562e+04   -5.85936e+06    1.18298e+06   -4.67638e+06   -1.83218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.11310e+02    1.56627e+01    4.78662e-06

           Step           Time
       15240000    30480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15082e+04    5.94852e+04    4.13435e+04    3.60603e+03   -9.77228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82890e+04    3.77218e+05    9.49879e+05   -5.81274e+04   -7.31000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10473e+04   -5.86553e+06    1.18100e+06   -4.68452e+06   -1.83212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.10862e+02    4.36507e+00    4.72406e-06

           Step           Time
       15245000    30490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19286e+04    6.00558e+04    4.11732e+04    3.56083e+03   -9.46179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81205e+04    3.77329e+05    9.46601e+05   -5.81674e+04   -7.29965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09919e+04   -5.85752e+06    1.18157e+06   -4.67595e+06   -1.83203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.11152e+02   -1.24417e+01    4.74466e-06

           Step           Time
       15250000    30500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16220e+04    5.99424e+04    4.11177e+04    3.74821e+03   -9.65830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83235e+04    3.76604e+05    9.45620e+05   -5.80821e+04   -7.29892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12954e+04   -5.85839e+06    1.18079e+06   -4.67760e+06   -1.83192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.10534e+02   -2.45088e+01    4.77927e-06

           Step           Time
       15255000    30510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10819e+04    6.02225e+04    4.11235e+04    3.53400e+03   -9.61991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83918e+04    3.76574e+05    9.51899e+05   -5.82317e+04   -7.31241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12957e+04   -5.86614e+06    1.18163e+06   -4.68452e+06   -1.83189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.11618e+02    7.06602e+01    4.63339e-06

           Step           Time
       15260000    30520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17071e+04    5.99735e+04    4.13906e+04    3.71917e+03   -9.57635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81023e+04    3.77849e+05    9.51156e+05   -5.81510e+04   -7.30625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11419e+04   -5.85893e+06    1.18304e+06   -4.67589e+06   -1.83168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11033e+02    4.24070e+01    4.63333e-06

           Step           Time
       15265000    30530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16256e+04    6.01984e+04    4.11000e+04    3.61791e+03   -9.50198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83094e+04    3.76613e+05    9.44899e+05   -5.80583e+04   -7.30055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09212e+04   -5.86083e+06    1.18194e+06   -4.67889e+06   -1.83171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.10362e+02   -6.18883e+01    4.66909e-06

           Step           Time
       15270000    30540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18796e+04    5.98252e+04    4.11170e+04    3.61890e+03   -9.47337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83417e+04    3.77122e+05    9.45298e+05   -5.81270e+04   -7.30102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10559e+04   -5.86037e+06    1.18220e+06   -4.67817e+06   -1.83149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.10859e+02   -4.62237e+01    4.68752e-06

           Step           Time
       15275000    30550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16769e+04    6.01487e+04    4.11058e+04    3.62609e+03   -9.63869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82128e+04    3.78099e+05    9.47632e+05   -5.81048e+04   -7.30325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10990e+04   -5.85939e+06    1.18118e+06   -4.67822e+06   -1.83143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.10699e+02   -4.44992e+00    4.66354e-06

           Step           Time
       15280000    30560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13592e+04    6.05954e+04    4.10559e+04    3.76519e+03   -9.82062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81962e+04    3.76769e+05    9.39924e+05   -5.80562e+04   -7.29220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11852e+04   -5.85722e+06    1.18110e+06   -4.67612e+06   -1.83146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.10346e+02   -1.10090e+02    4.63798e-06

           Step           Time
       15285000    30570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13356e+04    6.06836e+04    4.09568e+04    3.56483e+03   -9.69882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81604e+04    3.77291e+05    9.45717e+05   -5.81634e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10749e+04   -5.86002e+06    1.18384e+06   -4.67617e+06   -1.83131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.11123e+02   -2.47557e+01    4.83333e-06

           Step           Time
       15290000    30580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17525e+04    5.99749e+04    4.10975e+04    3.79772e+03   -9.52480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82417e+04    3.77174e+05    9.47038e+05   -5.81818e+04   -7.30552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07830e+04   -5.86337e+06    1.18108e+06   -4.68229e+06   -1.83121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.11256e+02   -7.54312e+00    4.71581e-06

           Step           Time
       15295000    30590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20948e+04    6.03061e+04    4.10736e+04    3.66445e+03   -9.69277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80237e+04    3.76625e+05    9.46552e+05   -5.81009e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12839e+04   -5.85936e+06    1.18143e+06   -4.67793e+06   -1.83112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12621e+02   -2.10670e+02   -5.62084e+01    4.80944e-06

           Step           Time
       15300000    30600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17541e+04    6.06099e+04    4.14833e+04    3.80907e+03   -9.76115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83848e+04    3.77889e+05    9.49922e+05   -5.81952e+04   -7.30978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09506e+04   -5.86293e+06    1.18238e+06   -4.68055e+06   -1.83093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.11354e+02    6.73913e+00    4.78547e-06

           Step           Time
       15305000    30610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16188e+04    6.02350e+04    4.12198e+04    3.71108e+03   -9.65421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81858e+04    3.77556e+05    9.46228e+05   -5.81273e+04   -7.30419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11733e+04   -5.86204e+06    1.18212e+06   -4.67992e+06   -1.83092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.10861e+02   -4.53249e+01    4.72774e-06

           Step           Time
       15310000    30620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14319e+04    5.99665e+04    4.08421e+04    3.77923e+03   -9.47466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83473e+04    3.77470e+05    9.46618e+05   -5.81480e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11623e+04   -5.86192e+06    1.18191e+06   -4.68000e+06   -1.83089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.11011e+02    4.06057e+00    4.73050e-06

           Step           Time
       15315000    30630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14251e+04    6.03678e+04    4.10890e+04    3.72475e+03   -9.41859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81823e+04    3.77642e+05    9.44418e+05   -5.82039e+04   -7.29581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09578e+04   -5.85562e+06    1.17951e+06   -4.67611e+06   -1.83076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12114e+02   -2.11417e+02   -2.80105e+00    4.82510e-06

           Step           Time
       15320000    30640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13285e+04    6.01839e+04    4.10784e+04    3.82543e+03   -9.65311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82465e+04    3.76696e+05    9.49283e+05   -5.81071e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13060e+04   -5.86269e+06    1.18431e+06   -4.67838e+06   -1.83068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.10715e+02    3.38782e+00    4.74298e-06

           Step           Time
       15325000    30650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14814e+04    6.00134e+04    4.13793e+04    3.65621e+03   -9.53965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81805e+04    3.77020e+05    9.47893e+05   -5.80858e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07378e+04   -5.86108e+06    1.18565e+06   -4.67543e+06   -1.83060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.10560e+02   -1.22521e+01    4.72811e-06

           Step           Time
       15330000    30660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12732e+04    6.04808e+04    4.06825e+04    3.60589e+03   -9.59290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82582e+04    3.77880e+05    9.46343e+05   -5.81788e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09046e+04   -5.86437e+06    1.17976e+06   -4.68462e+06   -1.83047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12178e+02   -2.11235e+02   -3.33774e+01    4.71236e-06

           Step           Time
       15335000    30670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18846e+04    6.05535e+04    4.08290e+04    3.58011e+03   -9.58109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82866e+04    3.76995e+05    9.46024e+05   -5.81836e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12069e+04   -5.86207e+06    1.18434e+06   -4.67774e+06   -1.83044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.11270e+02   -6.55230e+00    4.72780e-06

           Step           Time
       15340000    30680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20208e+04    6.04231e+04    4.09049e+04    3.58441e+03   -9.56876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82319e+04    3.76455e+05    9.52024e+05   -5.81390e+04   -7.30659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08071e+04   -5.85985e+06    1.18161e+06   -4.67824e+06   -1.83029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.10946e+02    4.46867e+01    4.66746e-06

           Step           Time
       15345000    30690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17902e+04    6.01366e+04    4.11883e+04    3.75776e+03   -9.40451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82830e+04    3.77496e+05    9.53247e+05   -5.81269e+04   -7.30948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10203e+04   -5.86010e+06    1.18254e+06   -4.67756e+06   -1.83023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.10859e+02    6.05546e+01    4.75124e-06

           Step           Time
       15350000    30700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20170e+04    6.04708e+04    4.11536e+04    3.79148e+03   -9.54061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83462e+04    3.76851e+05    9.46561e+05   -5.81534e+04   -7.29954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08968e+04   -5.85715e+06    1.18699e+06   -4.67016e+06   -1.83017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14093e+02   -2.11050e+02    3.39543e+00    4.62011e-06

           Step           Time
       15355000    30710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12422e+04    5.93649e+04    4.09991e+04    3.77763e+03   -9.60416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83148e+04    3.77068e+05    9.45371e+05   -5.81115e+04   -7.30383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09738e+04   -5.86443e+06    1.17960e+06   -4.68484e+06   -1.83014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12136e+02   -2.10746e+02   -4.63887e+01    4.70867e-06

           Step           Time
       15360000    30720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14875e+04    5.96022e+04    4.13026e+04    3.57260e+03   -9.84242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83313e+04    3.76987e+05    9.43890e+05   -5.81721e+04   -7.29766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13045e+04   -5.85920e+06    1.18506e+06   -4.67413e+06   -1.83018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.11186e+02   -2.75826e+01    4.73521e-06

           Step           Time
       15365000    30730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18280e+04    5.97596e+04    4.10659e+04    3.71335e+03   -9.66769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81130e+04    3.76694e+05    9.43394e+05   -5.82147e+04   -7.29722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07438e+04   -5.85980e+06    1.17883e+06   -4.68096e+06   -1.82991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11934e+02   -2.11495e+02   -3.40709e+01    4.74977e-06

           Step           Time
       15370000    30740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16397e+04    6.02721e+04    4.06642e+04    3.76183e+03   -9.56323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79272e+04    3.76483e+05    9.51816e+05   -5.81108e+04   -7.31098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10238e+04   -5.86507e+06    1.18181e+06   -4.68326e+06   -1.82981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.10742e+02   -2.17876e+01    4.72478e-06

Writing checkpoint, step 15372900 at Tue Sep 19 06:18:49 2023


           Step           Time
       15375000    30750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13637e+04    5.97349e+04    4.13135e+04    3.90338e+03   -9.44410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85359e+04    3.77104e+05    9.45314e+05   -5.81187e+04   -7.30203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11858e+04   -5.86114e+06    1.18490e+06   -4.67624e+06   -1.82982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.10799e+02   -1.74418e+01    4.61817e-06

           Step           Time
       15380000    30760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25064e+04    6.01472e+04    4.10564e+04    3.70226e+03   -9.65158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81317e+04    3.76708e+05    9.49431e+05   -5.81216e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11275e+04   -5.85899e+06    1.18419e+06   -4.67480e+06   -1.82965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.10820e+02   -3.69095e+01    4.73189e-06

           Step           Time
       15385000    30770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14572e+04    5.98283e+04    4.06902e+04    3.69223e+03   -9.73077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83965e+04    3.77750e+05    9.47938e+05   -5.80513e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11327e+04   -5.86229e+06    1.17997e+06   -4.68232e+06   -1.82955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12236e+02   -2.10311e+02    4.48502e+00    4.60654e-06

           Step           Time
       15390000    30780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14781e+04    6.02018e+04    4.07534e+04    3.70159e+03   -9.50904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82101e+04    3.77213e+05    9.46355e+05   -5.81601e+04   -7.30815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09376e+04   -5.86697e+06    1.18365e+06   -4.68332e+06   -1.82949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.11099e+02   -3.44655e+01    4.72491e-06

           Step           Time
       15395000    30790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17915e+04    6.09572e+04    4.11939e+04    3.80384e+03   -9.57235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84531e+04    3.77255e+05    9.47877e+05   -5.81811e+04   -7.30033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08228e+04   -5.85593e+06    1.18485e+06   -4.67107e+06   -1.82934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.11252e+02    4.28233e+01    4.58779e-06

           Step           Time
       15400000    30800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14561e+04    5.93668e+04    4.15082e+04    3.71934e+03   -9.70345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84971e+04    3.77715e+05    9.50341e+05   -5.81925e+04   -7.30928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10845e+04   -5.86349e+06    1.18427e+06   -4.67922e+06   -1.82936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.11334e+02    2.90869e+01    4.73630e-06

           Step           Time
       15405000    30810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16181e+04    6.04652e+04    4.08321e+04    3.71398e+03   -9.56476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83647e+04    3.77581e+05    9.46898e+05   -5.80520e+04   -7.29796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14812e+04   -5.85463e+06    1.18476e+06   -4.66987e+06   -1.82927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.10316e+02   -1.44664e+01    4.78572e-06

           Step           Time
       15410000    30820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18503e+04    6.04310e+04    4.11933e+04    3.59628e+03   -9.59272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83173e+04    3.77368e+05    9.47024e+05   -5.81092e+04   -7.30123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08182e+04   -5.85834e+06    1.18275e+06   -4.67558e+06   -1.82914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.10730e+02    9.67502e+00    4.64845e-06

           Step           Time
       15415000    30830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16193e+04    6.01582e+04    4.07807e+04    3.60710e+03   -9.49256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84061e+04    3.76897e+05    9.50598e+05   -5.82073e+04   -7.30720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08055e+04   -5.86202e+06    1.18210e+06   -4.67992e+06   -1.82911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11441e+02    6.19381e+01    4.63409e-06

           Step           Time
       15420000    30840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20170e+04    5.98945e+04    4.13773e+04    3.72127e+03   -9.63619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81270e+04    3.77209e+05    9.50148e+05   -5.81605e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10118e+04   -5.86263e+06    1.18118e+06   -4.68145e+06   -1.82894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12555e+02   -2.11102e+02    2.63495e+01    4.69165e-06

           Step           Time
       15425000    30850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13932e+04    6.00100e+04    4.08536e+04    3.64746e+03   -9.70258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82709e+04    3.77174e+05    9.48527e+05   -5.81632e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09959e+04   -5.86474e+06    1.18386e+06   -4.68088e+06   -1.82899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.11122e+02   -9.68997e+00    4.67785e-06

           Step           Time
       15430000    30860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16994e+04    6.01767e+04    4.08327e+04    3.67576e+03   -9.53289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83722e+04    3.75994e+05    9.52042e+05   -5.81814e+04   -7.30830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11294e+04   -5.86210e+06    1.18005e+06   -4.68204e+06   -1.82888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12257e+02   -2.11253e+02    7.07501e+01    4.73924e-06

           Step           Time
       15435000    30870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19278e+04    6.06244e+04    4.07716e+04    3.50134e+03   -9.48232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81419e+04    3.76879e+05    9.42476e+05   -5.81253e+04   -7.29788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10921e+04   -5.86007e+06    1.18299e+06   -4.67708e+06   -1.82878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.10847e+02   -6.58710e+01    4.65717e-06

           Step           Time
       15440000    30880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19034e+04    6.05743e+04    4.11122e+04    3.69659e+03   -9.75926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83323e+04    3.77029e+05    9.52750e+05   -5.82353e+04   -7.31275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10838e+04   -5.86427e+06    1.18566e+06   -4.67861e+06   -1.82869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13740e+02   -2.11645e+02    5.67894e+01    4.60606e-06

           Step           Time
       15445000    30890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20528e+04    5.94868e+04    4.12462e+04    3.65872e+03   -9.54511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82576e+04    3.76726e+05    9.41369e+05   -5.81933e+04   -7.29932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10040e+04   -5.86326e+06    1.18275e+06   -4.68051e+06   -1.82858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.11340e+02   -9.43765e+01    4.65869e-06

           Step           Time
       15450000    30900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17465e+04    5.99970e+04    4.13295e+04    3.61343e+03   -9.65948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82571e+04    3.76787e+05    9.48644e+05   -5.82084e+04   -7.30410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11085e+04   -5.86048e+06    1.18048e+06   -4.68000e+06   -1.82841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12370e+02   -2.11449e+02    6.28638e+01    4.82742e-06

           Step           Time
       15455000    30910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17329e+04    6.02105e+04    4.14647e+04    3.79253e+03   -9.40326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84326e+04    3.77369e+05    9.51784e+05   -5.82249e+04   -7.30821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09901e+04   -5.86006e+06    1.18377e+06   -4.67629e+06   -1.82835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11569e+02    8.35589e+01    4.66073e-06

           Step           Time
       15460000    30920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11260e+04    5.96400e+04    4.10096e+04    3.62362e+03   -9.49341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83343e+04    3.77651e+05    9.45311e+05   -5.81798e+04   -7.30037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14154e+04   -5.85994e+06    1.18283e+06   -4.67711e+06   -1.82829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.11242e+02   -2.98854e+00    4.60114e-06

           Step           Time
       15465000    30930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15259e+04    6.00569e+04    4.11594e+04    3.65652e+03   -9.58891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83058e+04    3.77149e+05    9.49125e+05   -5.81386e+04   -7.30349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10317e+04   -5.85920e+06    1.18219e+06   -4.67701e+06   -1.82821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.10943e+02    1.02105e+01    4.68844e-06

           Step           Time
       15470000    30940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20023e+04    6.01686e+04    4.11624e+04    3.78998e+03   -9.73896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80815e+04    3.76609e+05    9.49579e+05   -5.80821e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08694e+04   -5.86288e+06    1.18487e+06   -4.67801e+06   -1.82817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.10534e+02   -2.05658e+01    4.63471e-06

           Step           Time
       15475000    30950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14941e+04    5.98421e+04    4.11867e+04    3.57239e+03   -9.75959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81481e+04    3.77174e+05    9.47189e+05   -5.80788e+04   -7.30346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11232e+04   -5.86157e+06    1.18044e+06   -4.68114e+06   -1.82816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12358e+02   -2.10510e+02    6.02224e-01    4.80419e-06

           Step           Time
       15480000    30960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18840e+04    6.02726e+04    4.11705e+04    3.72248e+03   -9.47230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81807e+04    3.77302e+05    9.47134e+05   -5.81103e+04   -7.30192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13152e+04   -5.85853e+06    1.18411e+06   -4.67442e+06   -1.82804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.10738e+02   -2.17824e+01    4.74873e-06

           Step           Time
       15485000    30970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16401e+04    6.03509e+04    4.09154e+04    3.63136e+03   -9.77743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81704e+04    3.78000e+05    9.52239e+05   -5.81696e+04   -7.30804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08777e+04   -5.86016e+06    1.18168e+06   -4.67849e+06   -1.82793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.11168e+02    5.78961e+01    4.67783e-06

           Step           Time
       15490000    30980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16530e+04    6.03466e+04    4.10641e+04    3.54566e+03   -9.63304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85180e+04    3.77569e+05    9.49730e+05   -5.81296e+04   -7.30572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08167e+04   -5.86024e+06    1.18040e+06   -4.67984e+06   -1.82786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12348e+02   -2.10878e+02    2.99905e+01    4.73894e-06

           Step           Time
       15495000    30990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16956e+04    6.05671e+04    4.12590e+04    3.60314e+03   -9.48277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81344e+04    3.77677e+05    9.44516e+05   -5.81389e+04   -7.30063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11429e+04   -5.85966e+06    1.18261e+06   -4.67704e+06   -1.82781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.10945e+02   -2.76802e+01    4.64179e-06

           Step           Time
       15500000    31000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15173e+04    5.95463e+04    4.10780e+04    3.61225e+03   -9.78423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82325e+04    3.77766e+05    9.52334e+05   -5.81215e+04   -7.31205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11425e+04   -5.86473e+06    1.18089e+06   -4.68384e+06   -1.82772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.10819e+02    5.48169e+01    4.69591e-06

           Step           Time
       15505000    31010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14681e+04    5.99640e+04    4.13370e+04    3.71779e+03   -9.42006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83062e+04    3.77468e+05    9.51733e+05   -5.81433e+04   -7.30470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13768e+04   -5.85689e+06    1.18408e+06   -4.67280e+06   -1.82761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.10977e+02    7.06072e+01    4.74265e-06

           Step           Time
       15510000    31020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16002e+04    6.01548e+04    4.10209e+04    3.59371e+03   -9.38328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81219e+04    3.77512e+05    9.47355e+05   -5.81400e+04   -7.30062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11792e+04   -5.85760e+06    1.18072e+06   -4.67688e+06   -1.82745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12433e+02   -2.10953e+02   -4.81741e+00    4.68945e-06

           Step           Time
       15515000    31030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16294e+04    6.04634e+04    4.15443e+04    3.86930e+03   -9.76455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83172e+04    3.77196e+05    9.48244e+05   -5.81326e+04   -7.30592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09730e+04   -5.86158e+06    1.18201e+06   -4.67957e+06   -1.82743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.10899e+02    1.48129e+01    4.70191e-06

           Step           Time
       15520000    31040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13982e+04    5.98236e+04    4.10343e+04    3.83155e+03   -9.80384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83838e+04    3.77946e+05    9.48971e+05   -5.80869e+04   -7.30749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10856e+04   -5.86291e+06    1.18383e+06   -4.67908e+06   -1.82730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.10569e+02   -7.65907e+00    4.73280e-06

           Step           Time
       15525000    31050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21960e+04    5.93436e+04    4.09001e+04    3.49831e+03   -9.69506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84310e+04    3.78207e+05    9.50169e+05   -5.81336e+04   -7.30934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09265e+04   -5.86350e+06    1.18310e+06   -4.68040e+06   -1.82725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.10907e+02    1.94275e+00    4.62150e-06

           Step           Time
       15530000    31060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18161e+04    6.05979e+04    4.11567e+04    3.65949e+03   -9.61873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81677e+04    3.77947e+05    9.43326e+05   -5.80724e+04   -7.29630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10246e+04   -5.85629e+06    1.18457e+06   -4.67172e+06   -1.82717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.10464e+02   -5.68191e+01    4.73188e-06

           Step           Time
       15535000    31070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16892e+04    5.95887e+04    4.09241e+04    3.52996e+03   -9.71651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81361e+04    3.77227e+05    9.46785e+05   -5.81083e+04   -7.30501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11878e+04   -5.86377e+06    1.17964e+06   -4.68413e+06   -1.82707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.10724e+02   -4.72951e+01    4.68699e-06

Writing checkpoint, step 15536700 at Tue Sep 19 06:33:48 2023


           Step           Time
       15540000    31080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14379e+04    6.03569e+04    4.12438e+04    3.65997e+03   -9.53459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83011e+04    3.77112e+05    9.43923e+05   -5.81374e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13536e+04   -5.86320e+06    1.18489e+06   -4.67831e+06   -1.82700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.10934e+02   -4.95967e+01    4.69750e-06

           Step           Time
       15545000    31090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12929e+04    6.01027e+04    4.08896e+04    3.57528e+03   -9.53773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81932e+04    3.78288e+05    9.47140e+05   -5.81273e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12863e+04   -5.86103e+06    1.18074e+06   -4.68028e+06   -1.82686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.10861e+02   -2.13768e+01    4.70953e-06

           Step           Time
       15550000    31100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16613e+04    6.03785e+04    4.10168e+04    3.83360e+03   -9.41047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82113e+04    3.77138e+05    9.43752e+05   -5.80959e+04   -7.29538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10905e+04   -5.85581e+06    1.18460e+06   -4.67121e+06   -1.82682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13461e+02   -2.10634e+02   -1.99264e+00    4.59302e-06

           Step           Time
       15555000    31110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21358e+04    6.02521e+04    4.14811e+04    3.80572e+03   -9.59962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83507e+04    3.78230e+05    9.49640e+05   -5.81943e+04   -7.30699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09841e+04   -5.85991e+06    1.18672e+06   -4.67319e+06   -1.82666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14020e+02   -2.11347e+02    4.64090e+01    4.63198e-06

           Step           Time
       15560000    31120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19320e+04    6.05965e+04    4.12533e+04    3.79767e+03   -9.56191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82735e+04    3.77473e+05    9.51008e+05   -5.82767e+04   -7.30718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12729e+04   -5.85941e+06    1.18447e+06   -4.67494e+06   -1.82663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.11945e+02    7.20571e+01    4.72068e-06

           Step           Time
       15565000    31130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18837e+04    5.95775e+04    4.12180e+04    3.51949e+03   -9.79742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82522e+04    3.76890e+05    9.47616e+05   -5.81437e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10031e+04   -5.86318e+06    1.17903e+06   -4.68414e+06   -1.82660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11987e+02   -2.10980e+02   -3.53288e+01    4.69012e-06

           Step           Time
       15570000    31140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17061e+04    6.00659e+04    4.10669e+04    3.52988e+03   -9.69642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81091e+04    3.77398e+05    9.41810e+05   -5.81092e+04   -7.29341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13621e+04   -5.85617e+06    1.18249e+06   -4.67367e+06   -1.82647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.10730e+02   -4.14817e+01    4.70788e-06

           Step           Time
       15575000    31150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10882e+04    6.04742e+04    4.09879e+04    3.62605e+03   -9.71139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86530e+04    3.77328e+05    9.45125e+05   -5.81391e+04   -7.30412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07543e+04   -5.86394e+06    1.18469e+06   -4.67924e+06   -1.82638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13484e+02   -2.10947e+02    9.23410e+00    4.68004e-06

           Step           Time
       15580000    31160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19033e+04    6.02542e+04    4.10728e+04    3.82036e+03   -9.60759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81637e+04    3.76865e+05    9.45307e+05   -5.81431e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07802e+04   -5.86218e+06    1.18599e+06   -4.67619e+06   -1.82628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13829e+02   -2.10975e+02   -3.40463e+01    4.76842e-06

           Step           Time
       15585000    31170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17011e+04    6.05505e+04    4.13632e+04    3.75141e+03   -9.71344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84119e+04    3.77555e+05    9.50492e+05   -5.81556e+04   -7.30871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12021e+04   -5.86155e+06    1.18336e+06   -4.67819e+06   -1.82615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.11066e+02    3.28602e+01    4.67648e-06

           Step           Time
       15590000    31180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18441e+04    6.01689e+04    4.11420e+04    3.66895e+03   -9.65119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81047e+04    3.78341e+05    9.43676e+05   -5.81846e+04   -7.30149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08842e+04   -5.86150e+06    1.18497e+06   -4.67652e+06   -1.82615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.11277e+02   -8.94679e+01    4.72592e-06

           Step           Time
       15595000    31190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18105e+04    6.06202e+04    4.09238e+04    3.79661e+03   -9.68025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82418e+04    3.76786e+05    9.48632e+05   -5.81387e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10302e+04   -5.85930e+06    1.18443e+06   -4.67487e+06   -1.82594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.10944e+02    7.01126e+00    4.73975e-06

           Step           Time
       15600000    31200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20344e+04    5.98864e+04    4.09784e+04    3.66398e+03   -9.65876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79219e+04    3.77524e+05    9.48090e+05   -5.81818e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09479e+04   -5.86130e+06    1.18141e+06   -4.67989e+06   -1.82599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.11256e+02   -2.24738e+01    4.65407e-06

           Step           Time
       15605000    31210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16186e+04    6.07821e+04    4.09314e+04    3.76098e+03   -9.64494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83197e+04    3.78416e+05    9.49461e+05   -5.81598e+04   -7.30790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13770e+04   -5.86104e+06    1.18270e+06   -4.67833e+06   -1.82576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.11097e+02    3.41503e+01    4.71733e-06

           Step           Time
       15610000    31220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17767e+04    6.00654e+04    4.10068e+04    3.75791e+03   -9.70162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79775e+04    3.77172e+05    9.44358e+05   -5.80626e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12124e+04   -5.86096e+06    1.18497e+06   -4.67599e+06   -1.82576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13557e+02   -2.10393e+02   -7.05236e+01    4.81463e-06

           Step           Time
       15615000    31230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15428e+04    5.99347e+04    4.11681e+04    3.75895e+03   -9.51781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82354e+04    3.78306e+05    9.42910e+05   -5.81525e+04   -7.29874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10127e+04   -5.85954e+06    1.18244e+06   -4.67710e+06   -1.82571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.11044e+02   -5.62327e+01    4.80888e-06

           Step           Time
       15620000    31240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18861e+04    6.06689e+04    4.12943e+04    3.68181e+03   -9.66526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82530e+04    3.77389e+05    9.46076e+05   -5.82212e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10033e+04   -5.86306e+06    1.17930e+06   -4.68377e+06   -1.82552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12057e+02   -2.11542e+02    1.56334e+00    4.57652e-06

           Step           Time
       15625000    31250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19380e+04    5.98847e+04    4.09884e+04    3.79146e+03   -9.70383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82037e+04    3.78002e+05    9.45902e+05   -5.81472e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08797e+04   -5.86264e+06    1.18149e+06   -4.68114e+06   -1.82552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.11006e+02   -2.43094e+01    4.57571e-06

           Step           Time
       15630000    31260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19079e+04    6.04716e+04    4.08010e+04    3.66359e+03   -9.52658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85122e+04    3.77606e+05    9.49226e+05   -5.81687e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09650e+04   -5.85868e+06    1.18404e+06   -4.67464e+06   -1.82531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13311e+02   -2.11162e+02    6.89969e+01    4.67595e-06

           Step           Time
       15635000    31270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19332e+04    6.04919e+04    4.09524e+04    3.71825e+03   -9.51791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80852e+04    3.77194e+05    9.46265e+05   -5.81942e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10478e+04   -5.86142e+06    1.18100e+06   -4.68042e+06   -1.82527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.11346e+02   -3.11244e+01    4.65318e-06

           Step           Time
       15640000    31280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16486e+04    6.11964e+04    4.08543e+04    3.68484e+03   -9.63385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80844e+04    3.76885e+05    9.44613e+05   -5.81792e+04   -7.30421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09027e+04   -5.86415e+06    1.18494e+06   -4.67921e+06   -1.82521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13551e+02   -2.11237e+02   -4.11998e+01    4.78136e-06

           Step           Time
       15645000    31290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12735e+04    5.96598e+04    4.08766e+04    3.61187e+03   -9.41618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83733e+04    3.78001e+05    9.47248e+05   -5.81895e+04   -7.30098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10926e+04   -5.85845e+06    1.18597e+06   -4.67248e+06   -1.82517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13824e+02   -2.11312e+02    4.90720e+01    4.67780e-06

           Step           Time
       15650000    31300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15580e+04    6.06112e+04    4.08349e+04    3.46794e+03   -9.47975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80584e+04    3.77102e+05    9.46948e+05   -5.81576e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10613e+04   -5.86159e+06    1.18107e+06   -4.68052e+06   -1.82499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12527e+02   -2.11080e+02   -4.29785e+00    4.68436e-06

           Step           Time
       15655000    31310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21728e+04    6.04489e+04    4.11285e+04    3.66186e+03   -9.50042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80695e+04    3.76532e+05    9.48364e+05   -5.81828e+04   -7.30127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06477e+04   -5.85793e+06    1.18252e+06   -4.67541e+06   -1.82494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.11264e+02   -1.57605e+01    4.62194e-06

           Step           Time
       15660000    31320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15903e+04    6.01202e+04    4.16877e+04    3.62389e+03   -9.71684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83039e+04    3.78005e+05    9.48985e+05   -5.81314e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10566e+04   -5.85979e+06    1.18292e+06   -4.67687e+06   -1.82484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.10891e+02    1.87125e+01    4.63811e-06

           Step           Time
       15665000    31330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15917e+04    6.00230e+04    4.09283e+04    3.76874e+03   -9.72816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81852e+04    3.77639e+05    9.50220e+05   -5.82108e+04   -7.31311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07206e+04   -5.86798e+06    1.18501e+06   -4.68297e+06   -1.82478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13567e+02   -2.11467e+02    1.79715e+01    4.68822e-06

           Step           Time
       15670000    31340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14439e+04    5.98500e+04    4.14242e+04    3.64952e+03   -9.74912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83437e+04    3.77174e+05    9.43294e+05   -5.81908e+04   -7.30169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10068e+04   -5.86345e+06    1.18216e+06   -4.68129e+06   -1.82471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.11322e+02   -3.72845e+01    4.70305e-06

           Step           Time
       15675000    31350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14088e+04    6.05018e+04    4.13669e+04    3.83514e+03   -9.80831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81889e+04    3.77649e+05    9.45612e+05   -5.81060e+04   -7.29800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15027e+04   -5.85585e+06    1.18415e+06   -4.67170e+06   -1.82455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.10707e+02   -1.92971e+01    4.75578e-06

           Step           Time
       15680000    31360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19306e+04    6.04536e+04    4.10072e+04    3.67730e+03   -9.69946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81566e+04    3.77245e+05    9.51883e+05   -5.81424e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11405e+04   -5.85960e+06    1.18281e+06   -4.67679e+06   -1.82443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.10971e+02    6.35620e+01    4.72479e-06

           Step           Time
       15685000    31370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18533e+04    5.97581e+04    4.11878e+04    3.48912e+03   -9.94034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80093e+04    3.77330e+05    9.46163e+05   -5.81253e+04   -7.30196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11465e+04   -5.86109e+06    1.18277e+06   -4.67832e+06   -1.82435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.10847e+02   -2.63312e+01    4.72670e-06

           Step           Time
       15690000    31380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19426e+04    6.00756e+04    4.11211e+04    3.75360e+03   -9.75008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80943e+04    3.77508e+05    9.47549e+05   -5.81493e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11850e+04   -5.86217e+06    1.18314e+06   -4.67903e+06   -1.82431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.11021e+02   -5.42311e+00    4.77791e-06

           Step           Time
       15695000    31390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19273e+04    6.11548e+04    4.11175e+04    3.77923e+03   -9.81847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81095e+04    3.77919e+05    9.50083e+05   -5.82078e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11869e+04   -5.85682e+06    1.18348e+06   -4.67334e+06   -1.82413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.11445e+02    4.23651e+01    4.73686e-06

           Step           Time
       15700000    31400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14449e+04    6.08063e+04    4.14460e+04    3.58822e+03   -9.82854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82829e+04    3.76548e+05    9.44838e+05   -5.81443e+04   -7.29497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12674e+04   -5.85472e+06    1.18191e+06   -4.67281e+06   -1.82405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.10984e+02    1.73268e+01    4.77345e-06

Writing checkpoint, step 15702300 at Tue Sep 19 06:48:49 2023


           Step           Time
       15705000    31410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20408e+04    6.01068e+04    4.12160e+04    3.79291e+03   -9.69629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82055e+04    3.76979e+05    9.49946e+05   -5.81881e+04   -7.30973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11823e+04   -5.86415e+06    1.18006e+06   -4.68408e+06   -1.82398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12260e+02   -2.11302e+02    8.39468e+00    4.63133e-06

           Step           Time
       15710000    31420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13347e+04    6.01378e+04    4.07200e+04    3.72722e+03   -9.81303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83456e+04    3.78163e+05    9.46631e+05   -5.81629e+04   -7.30189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14663e+04   -5.85934e+06    1.18457e+06   -4.67477e+06   -1.82394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.11120e+02    4.75028e+00    4.71635e-06

           Step           Time
       15715000    31430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21430e+04    6.06354e+04    4.09236e+04    3.66859e+03   -9.70025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81455e+04    3.77314e+05    9.48599e+05   -5.81697e+04   -7.30645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11671e+04   -5.86173e+06    1.18334e+06   -4.67839e+06   -1.82376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11169e+02   -5.45530e-01    4.70323e-06

           Step           Time
       15720000    31440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17456e+04    6.01975e+04    4.10473e+04    3.78571e+03   -9.71713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83852e+04    3.77784e+05    9.48111e+05   -5.81996e+04   -7.30565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09143e+04   -5.86160e+06    1.18410e+06   -4.67750e+06   -1.82373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.11385e+02    3.68306e+01    4.72199e-06

           Step           Time
       15725000    31450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13073e+04    6.04986e+04    4.11146e+04    3.72549e+03   -9.57616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83060e+04    3.77478e+05    9.47593e+05   -5.81711e+04   -7.30455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09872e+04   -5.86129e+06    1.18599e+06   -4.67530e+06   -1.82366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13828e+02   -2.11179e+02    9.65184e+00    4.67402e-06

           Step           Time
       15730000    31460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18082e+04    5.97051e+04    4.14129e+04    3.71982e+03   -9.53652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80761e+04    3.77310e+05    9.50159e+05   -5.81570e+04   -7.30418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13987e+04   -5.85829e+06    1.18260e+06   -4.67569e+06   -1.82359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.11076e+02    8.11817e+00    4.64411e-06

           Step           Time
       15735000    31470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15903e+04    6.10091e+04    4.15257e+04    3.79208e+03   -9.62420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83326e+04    3.76993e+05    9.44334e+05   -5.81634e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12749e+04   -5.86019e+06    1.18447e+06   -4.67572e+06   -1.82346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11123e+02    7.78561e+00    4.74752e-06

           Step           Time
       15740000    31480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17249e+04    6.10135e+04    4.11478e+04    3.68250e+03   -9.72373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80055e+04    3.77073e+05    9.49990e+05   -5.81636e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11166e+04   -5.86138e+06    1.18553e+06   -4.67586e+06   -1.82342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13706e+02   -2.11124e+02    1.42269e+01    4.66338e-06

           Step           Time
       15745000    31490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16086e+04    6.04708e+04    4.12029e+04    3.62759e+03   -9.75124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81212e+04    3.77091e+05    9.47397e+05   -5.81428e+04   -7.30081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08753e+04   -5.85831e+06    1.18253e+06   -4.67577e+06   -1.82340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.10974e+02   -4.96428e+00    4.70870e-06

           Step           Time
       15750000    31500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22333e+04    5.96205e+04    4.13241e+04    3.65022e+03   -9.74006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81514e+04    3.77619e+05    9.46238e+05   -5.81748e+04   -7.30087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11684e+04   -5.85878e+06    1.18319e+06   -4.67559e+06   -1.82329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11205e+02   -3.32475e+01    4.73798e-06

           Step           Time
       15755000    31510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13353e+04    5.98355e+04    4.11779e+04    3.69248e+03   -9.68738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80957e+04    3.76641e+05    9.49485e+05   -5.81913e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08849e+04   -5.86379e+06    1.17988e+06   -4.68391e+06   -1.82317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.11325e+02    7.29264e+00    4.68378e-06

           Step           Time
       15760000    31520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15164e+04    6.03514e+04    4.08795e+04    3.74395e+03   -9.75366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85656e+04    3.78098e+05    9.46042e+05   -5.81634e+04   -7.30117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08725e+04   -5.85901e+06    1.18412e+06   -4.67489e+06   -1.82307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.11123e+02    3.04440e+01    4.72404e-06

           Step           Time
       15765000    31530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17753e+04    6.08636e+04    4.12260e+04    3.69423e+03   -9.53868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81450e+04    3.76135e+05    9.50350e+05   -5.82380e+04   -7.30571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09144e+04   -5.86038e+06    1.18374e+06   -4.67664e+06   -1.82284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.11664e+02    4.05304e+01    4.62774e-06

           Step           Time
       15770000    31540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14228e+04    6.06734e+04    4.11585e+04    3.66068e+03   -9.61412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82257e+04    3.76701e+05    9.46825e+05   -5.81917e+04   -7.29900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11084e+04   -5.85703e+06    1.18232e+06   -4.67471e+06   -1.82287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.11328e+02    2.87465e+01    4.64495e-06

           Step           Time
       15775000    31550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16457e+04    6.05227e+04    4.10504e+04    3.81174e+03   -9.55697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82190e+04    3.77054e+05    9.44137e+05   -5.80713e+04   -7.29279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13719e+04   -5.85260e+06    1.18052e+06   -4.67209e+06   -1.82277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12380e+02   -2.10455e+02   -3.88279e+01    4.70701e-06

           Step           Time
       15780000    31560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15865e+04    6.07775e+04    4.08476e+04    3.66980e+03   -9.79348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82125e+04    3.77637e+05    9.43636e+05   -5.81257e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07889e+04   -5.86170e+06    1.18302e+06   -4.67868e+06   -1.82276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.10850e+02   -6.81567e+01    4.69376e-06

           Step           Time
       15785000    31570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18524e+04    6.07036e+04    4.08574e+04    3.54137e+03   -9.53900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.75799e+04    3.76867e+05    9.51623e+05   -5.82420e+04   -7.31099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10908e+04   -5.86466e+06    1.18373e+06   -4.68093e+06   -1.82259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.11693e+02    2.67658e+01    4.70750e-06

           Step           Time
       15790000    31580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19863e+04    6.08137e+04    4.11719e+04    3.57320e+03   -9.80248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79760e+04    3.77372e+05    9.46871e+05   -5.81954e+04   -7.30059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10854e+04   -5.85773e+06    1.18667e+06   -4.67106e+06   -1.82254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14009e+02   -2.11355e+02   -2.49904e+00    4.67204e-06

           Step           Time
       15795000    31590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16769e+04    5.99480e+04    4.13211e+04    3.70072e+03   -9.84723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79501e+04    3.77297e+05    9.48194e+05   -5.81221e+04   -7.29919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11968e+04   -5.85587e+06    1.18632e+06   -4.66955e+06   -1.82249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13915e+02   -2.10823e+02    3.54599e+00    4.78817e-06

           Step           Time
       15800000    31600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16046e+04    5.99441e+04    4.11586e+04    3.69789e+03   -9.58254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81385e+04    3.77823e+05    9.49462e+05   -5.82059e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11600e+04   -5.85951e+06    1.18321e+06   -4.67630e+06   -1.82239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11431e+02    5.30324e+01    4.67384e-06

           Step           Time
       15805000    31610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18329e+04    6.06951e+04    4.10515e+04    3.60670e+03   -9.84354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80049e+04    3.76956e+05    9.47978e+05   -5.81367e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08881e+04   -5.86023e+06    1.18308e+06   -4.67714e+06   -1.82230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.10929e+02   -7.79411e+00    4.66319e-06

           Step           Time
       15810000    31620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21994e+04    6.06924e+04    4.12356e+04    3.85322e+03   -9.78264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79812e+04    3.76669e+05    9.47482e+05   -5.81715e+04   -7.30336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13185e+04   -5.85988e+06    1.18194e+06   -4.67794e+06   -1.82213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.11182e+02   -1.89163e+01    4.61211e-06

           Step           Time
       15815000    31630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15253e+04    6.06693e+04    4.05861e+04    3.72012e+03   -9.60357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80591e+04    3.76816e+05    9.46838e+05   -5.81629e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11083e+04   -5.86293e+06    1.18158e+06   -4.68135e+06   -1.82212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.11119e+02   -1.87506e+01    4.62351e-06

           Step           Time
       15820000    31640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17612e+04    6.04053e+04    4.13516e+04    3.64895e+03   -9.85785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80746e+04    3.77698e+05    9.46497e+05   -5.82184e+04   -7.30109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10545e+04   -5.85867e+06    1.18579e+06   -4.67288e+06   -1.82202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13776e+02   -2.11522e+02    3.29421e+00    4.66011e-06

           Step           Time
       15825000    31650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15372e+04    6.06225e+04    4.11926e+04    3.66902e+03   -9.75935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83235e+04    3.77076e+05    9.48911e+05   -5.81618e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11739e+04   -5.85990e+06    1.18430e+06   -4.67560e+06   -1.82190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13381e+02   -2.11111e+02    3.88475e+01    4.62010e-06

           Step           Time
       15830000    31660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13342e+04    5.94901e+04    4.11287e+04    3.67656e+03   -9.74071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83263e+04    3.76667e+05    9.51306e+05   -5.82150e+04   -7.30956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08143e+04   -5.86477e+06    1.17962e+06   -4.68515e+06   -1.82186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12143e+02   -2.11498e+02    7.66130e+01    4.65624e-06

           Step           Time
       15835000    31670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18263e+04    6.03469e+04    4.14374e+04    3.57257e+03   -9.65152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83034e+04    3.76596e+05    9.46428e+05   -5.80557e+04   -7.30066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09262e+04   -5.85893e+06    1.18035e+06   -4.67857e+06   -1.82172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12337e+02   -2.10343e+02   -4.68758e+01    4.61099e-06

           Step           Time
       15840000    31680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18235e+04    6.05755e+04    4.09990e+04    3.63607e+03   -9.67801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80812e+04    3.76841e+05    9.48960e+05   -5.82374e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08337e+04   -5.86002e+06    1.18348e+06   -4.67654e+06   -1.82159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.11660e+02    1.59514e+01    4.66945e-06

           Step           Time
       15845000    31690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18332e+04    6.01034e+04    4.13653e+04    3.73694e+03   -9.75051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80758e+04    3.77380e+05    9.44788e+05   -5.80305e+04   -7.30251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09298e+04   -5.86208e+06    1.18636e+06   -4.67572e+06   -1.82168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13926e+02   -2.10160e+02   -1.06194e+02    4.66909e-06

           Step           Time
       15850000    31700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15582e+04    6.03504e+04    4.08301e+04    3.71016e+03   -9.80534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79876e+04    3.78014e+05    9.46157e+05   -5.81004e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12119e+04   -5.86089e+06    1.18278e+06   -4.67812e+06   -1.82140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10666e+02   -3.58898e+01    4.68692e-06

           Step           Time
       15855000    31710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16875e+04    6.07325e+04    4.11620e+04    3.75261e+03   -9.74593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80625e+04    3.77374e+05    9.47149e+05   -5.81366e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08942e+04   -5.86071e+06    1.18597e+06   -4.67474e+06   -1.82136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.10929e+02   -1.51318e+01    4.67552e-06

           Step           Time
       15860000    31720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20538e+04    6.05578e+04    4.09102e+04    3.62266e+03   -9.66838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81121e+04    3.76906e+05    9.51791e+05   -5.81640e+04   -7.31167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09222e+04   -5.86462e+06    1.18370e+06   -4.68093e+06   -1.82119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.11128e+02    3.24809e+01    4.77166e-06

           Step           Time
       15865000    31730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11536e+04    6.00440e+04    4.10379e+04    3.72165e+03   -9.86061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83389e+04    3.77016e+05    9.48553e+05   -5.81861e+04   -7.30738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11203e+04   -5.86444e+06    1.18138e+06   -4.68306e+06   -1.82123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.11288e+02    2.13681e+01    4.63044e-06

Writing checkpoint, step 15867700 at Tue Sep 19 07:03:49 2023


           Step           Time
       15870000    31740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19007e+04    6.01450e+04    4.15390e+04    3.56767e+03   -9.92194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80819e+04    3.76992e+05    9.48826e+05   -5.81538e+04   -7.30664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13888e+04   -5.86227e+06    1.18464e+06   -4.67764e+06   -1.82100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13469e+02   -2.11053e+02   -3.44809e-01    4.79379e-06

           Step           Time
       15875000    31750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22495e+04    6.07283e+04    4.11694e+04    3.64324e+03   -9.78544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79213e+04    3.75568e+05    9.52432e+05   -5.81860e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12534e+04   -5.86073e+06    1.18408e+06   -4.67665e+06   -1.82091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11287e+02    1.78309e+01    4.73429e-06

           Step           Time
       15880000    31760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19528e+04    6.06735e+04    4.11017e+04    3.65182e+03   -9.70895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79845e+04    3.76477e+05    9.45845e+05   -5.81070e+04   -7.29463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09611e+04   -5.85380e+06    1.18370e+06   -4.67010e+06   -1.82094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.10714e+02   -2.36493e+00    4.74558e-06

           Step           Time
       15885000    31770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21466e+04    5.90960e+04    4.11643e+04    3.73768e+03   -9.57006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82821e+04    3.76354e+05    9.46334e+05   -5.81088e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12628e+04   -5.86186e+06    1.18188e+06   -4.67998e+06   -1.82079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.10727e+02   -7.00911e+01    4.64858e-06

           Step           Time
       15890000    31780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16008e+04    6.04853e+04    4.11311e+04    3.67351e+03   -9.71053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79365e+04    3.77074e+05    9.47571e+05   -5.81290e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11162e+04   -5.86009e+06    1.18304e+06   -4.67705e+06   -1.82070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.10874e+02   -2.45477e+01    4.66288e-06

           Step           Time
       15895000    31790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19647e+04    6.05254e+04    4.09172e+04    3.58602e+03   -9.92554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79770e+04    3.76798e+05    9.48882e+05   -5.81332e+04   -7.30098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12510e+04   -5.85714e+06    1.18271e+06   -4.67443e+06   -1.82061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.10904e+02    2.23332e+01    4.75760e-06

           Step           Time
       15900000    31800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12986e+04    6.09116e+04    4.13639e+04    3.70107e+03   -9.77327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80174e+04    3.76974e+05    9.45863e+05   -5.81830e+04   -7.29647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11036e+04   -5.85520e+06    1.18383e+06   -4.67137e+06   -1.82049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13255e+02   -2.11265e+02   -2.25711e+00    4.78956e-06

           Step           Time
       15905000    31810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15616e+04    6.01726e+04    4.11320e+04    3.76436e+03   -9.74206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81243e+04    3.76326e+05    9.45381e+05   -5.81747e+04   -7.29918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09708e+04   -5.85966e+06    1.18330e+06   -4.67636e+06   -1.82044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.11205e+02    2.29727e+01    4.66238e-06

           Step           Time
       15910000    31820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18959e+04    6.04182e+04    4.08685e+04    3.66690e+03   -9.63943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82833e+04    3.75965e+05    9.51132e+05   -5.82048e+04   -7.30758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09106e+04   -5.86228e+06    1.17934e+06   -4.68294e+06   -1.82027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.11423e+02    7.36745e+01    4.67483e-06

           Step           Time
       15915000    31830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09043e+04    6.01109e+04    4.13887e+04    3.61588e+03   -9.63660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83078e+04    3.77466e+05    9.43870e+05   -5.80960e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14958e+04   -5.86152e+06    1.17933e+06   -4.68219e+06   -1.82019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12065e+02   -2.10635e+02   -5.10662e+01    4.65262e-06

           Step           Time
       15920000    31840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16304e+04    5.99298e+04    4.13140e+04    3.76134e+03   -9.80094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81190e+04    3.76974e+05    9.49419e+05   -5.81867e+04   -7.30803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11748e+04   -5.86369e+06    1.17997e+06   -4.68372e+06   -1.82015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12236e+02   -2.11292e+02   -2.80751e+01    4.70726e-06

           Step           Time
       15925000    31850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17797e+04    6.03269e+04    4.12042e+04    3.66735e+03   -9.68841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82376e+04    3.76460e+05    9.49548e+05   -5.80781e+04   -7.30751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12541e+04   -5.86280e+06    1.18159e+06   -4.68121e+06   -1.82009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.10505e+02    9.82837e+00    4.60038e-06

           Step           Time
       15930000    31860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18696e+04    6.02985e+04    4.12354e+04    3.59937e+03   -9.75792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82202e+04    3.77549e+05    9.49020e+05   -5.81230e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13488e+04   -5.86038e+06    1.18256e+06   -4.67782e+06   -1.81994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.10830e+02    7.65385e+00    4.69945e-06

           Step           Time
       15935000    31870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17292e+04    6.01877e+04    4.16192e+04    3.76551e+03   -9.67395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81874e+04    3.77100e+05    9.45338e+05   -5.81865e+04   -7.30034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13249e+04   -5.85894e+06    1.18142e+06   -4.67752e+06   -1.81986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.11291e+02   -2.16611e+01    4.63888e-06

           Step           Time
       15940000    31880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17171e+04    6.01442e+04    4.14170e+04    3.80184e+03   -9.81842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83199e+04    3.77216e+05    9.47677e+05   -5.81579e+04   -7.29915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09722e+04   -5.85586e+06    1.18496e+06   -4.67090e+06   -1.81984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.11083e+02    3.00750e+01    4.67296e-06

           Step           Time
       15945000    31890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12755e+04    5.99826e+04    4.10985e+04    3.72371e+03   -9.61607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81140e+04    3.77320e+05    9.51370e+05   -5.81802e+04   -7.31203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12677e+04   -5.86567e+06    1.18437e+06   -4.68130e+06   -1.81976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13399e+02   -2.11245e+02    2.23499e+01    4.69176e-06

           Step           Time
       15950000    31900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18214e+04    6.10901e+04    4.10564e+04    3.52984e+03   -9.81617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82355e+04    3.77118e+05    9.51002e+05   -5.82400e+04   -7.30977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13566e+04   -5.86262e+06    1.18328e+06   -4.67934e+06   -1.81955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.11678e+02    8.98478e+01    4.66219e-06

           Step           Time
       15955000    31910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19270e+04    6.02909e+04    4.11726e+04    3.67128e+03   -9.89552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79604e+04    3.76601e+05    9.50570e+05   -5.80733e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12337e+04   -5.85722e+06    1.18360e+06   -4.67362e+06   -1.81952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.10470e+02    1.98142e+01    4.66237e-06

           Step           Time
       15960000    31920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12536e+04    6.06440e+04    4.11424e+04    3.80321e+03   -9.78993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81936e+04    3.78225e+05    9.45962e+05   -5.81660e+04   -7.29997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09962e+04   -5.85770e+06    1.18595e+06   -4.67176e+06   -1.81945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13816e+02   -2.11142e+02    4.68002e+01    4.81856e-06

           Step           Time
       15965000    31930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18764e+04    6.02161e+04    4.09336e+04    3.72063e+03   -9.60340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80433e+04    3.77254e+05    9.45093e+05   -5.81077e+04   -7.30079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11243e+04   -5.86024e+06    1.18258e+06   -4.67766e+06   -1.81938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.10719e+02   -5.23555e+01    4.71894e-06

           Step           Time
       15970000    31940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15179e+04    6.07269e+04    4.09952e+04    3.67524e+03   -9.60492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83428e+04    3.77122e+05    9.42856e+05   -5.81566e+04   -7.29785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10683e+04   -5.85931e+06    1.18389e+06   -4.67542e+06   -1.81926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.11074e+02   -2.28162e+01    4.71400e-06

           Step           Time
       15975000    31950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22048e+04    5.96837e+04    4.08433e+04    3.74175e+03   -9.68113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78588e+04    3.76711e+05    9.46937e+05   -5.81306e+04   -7.30671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07720e+04   -5.86577e+06    1.18387e+06   -4.68191e+06   -1.81913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.10885e+02   -1.02189e+02    4.75451e-06

           Step           Time
       15980000    31960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14576e+04    6.02402e+04    4.12423e+04    3.69633e+03   -9.79094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82797e+04    3.77674e+05    9.42306e+05   -5.81090e+04   -7.29789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08371e+04   -5.86005e+06    1.18079e+06   -4.67926e+06   -1.81905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.10729e+02   -3.85977e+01    4.67717e-06

           Step           Time
       15985000    31970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17198e+04    6.05833e+04    4.12487e+04    3.70130e+03   -9.56971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81395e+04    3.76575e+05    9.49338e+05   -5.81623e+04   -7.30748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09442e+04   -5.86296e+06    1.18505e+06   -4.67791e+06   -1.81897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13580e+02   -2.11115e+02   -1.54105e+01    4.72888e-06

           Step           Time
       15990000    31980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15845e+04    5.98917e+04    4.10651e+04    3.74369e+03   -9.64391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80228e+04    3.76804e+05    9.48314e+05   -5.81005e+04   -7.30680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12909e+04   -5.86382e+06    1.18384e+06   -4.67998e+06   -1.81895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.10667e+02   -2.99079e+01    4.66920e-06

           Step           Time
       15995000    31990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20798e+04    6.03221e+04    4.14487e+04    3.62877e+03   -9.69696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82487e+04    3.76170e+05    9.44037e+05   -5.82167e+04   -7.30240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12897e+04   -5.86309e+06    1.18473e+06   -4.67837e+06   -1.81882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13494e+02   -2.11509e+02   -4.62232e+01    4.74564e-06

           Step           Time
       16000000    32000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16153e+04    6.04855e+04    4.14654e+04    3.78946e+03   -9.75086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85155e+04    3.76339e+05    9.53306e+05   -5.82241e+04   -7.31053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12911e+04   -5.86170e+06    1.18267e+06   -4.67902e+06   -1.81865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11563e+02    1.04265e+02    4.74930e-06

           Step           Time
       16005000    32010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14680e+04    6.06570e+04    4.06654e+04    3.63000e+03   -9.66076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80010e+04    3.76725e+05    9.51921e+05   -5.81571e+04   -7.30892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10359e+04   -5.86264e+06    1.18400e+06   -4.67863e+06   -1.81866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.11077e+02    3.47607e+01    4.86247e-06

           Step           Time
       16010000    32020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11023e+04    5.95868e+04    4.11792e+04    3.71670e+03   -9.59771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84740e+04    3.77043e+05    9.43640e+05   -5.81787e+04   -7.30299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10327e+04   -5.86499e+06    1.18297e+06   -4.68202e+06   -1.81864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.11234e+02   -3.77382e+01    4.71296e-06

           Step           Time
       16015000    32030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14356e+04    5.91565e+04    4.11503e+04    3.77202e+03   -9.68239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81845e+04    3.77013e+05    9.48182e+05   -5.81935e+04   -7.30671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12987e+04   -5.86440e+06    1.17897e+06   -4.68543e+06   -1.81848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11970e+02   -2.11341e+02    9.80194e-01    4.79591e-06

           Step           Time
       16020000    32040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18111e+04    5.97082e+04    4.07745e+04    3.68236e+03   -9.52450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81848e+04    3.77479e+05    9.50096e+05   -5.81578e+04   -7.30791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10169e+04   -5.86284e+06    1.18247e+06   -4.68037e+06   -1.81838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.11082e+02   -2.17741e+01    4.78524e-06

           Step           Time
       16025000    32050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22609e+04    5.99303e+04    4.10130e+04    3.54849e+03   -9.68523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81097e+04    3.77179e+05    9.44428e+05   -5.81282e+04   -7.29851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08458e+04   -5.85901e+06    1.18298e+06   -4.67603e+06   -1.81835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.10868e+02   -5.31643e+01    4.75819e-06

           Step           Time
       16030000    32060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15813e+04    6.02282e+04    4.09387e+04    3.64859e+03   -9.82824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79986e+04    3.76837e+05    9.49192e+05   -5.81986e+04   -7.30461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08724e+04   -5.86134e+06    1.18369e+06   -4.67765e+06   -1.81826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.11378e+02    3.74824e+01    4.88925e-06

Writing checkpoint, step 16033000 at Tue Sep 19 07:18:49 2023


           Step           Time
       16035000    32070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17882e+04    6.00324e+04    4.14611e+04    3.61207e+03   -9.76020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81086e+04    3.77497e+05    9.46944e+05   -5.81271e+04   -7.30361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12241e+04   -5.86083e+06    1.18397e+06   -4.67685e+06   -1.81817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.10859e+02   -1.05324e+01    4.72301e-06

           Step           Time
       16040000    32080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19884e+04    6.00994e+04    4.14359e+04    3.77751e+03   -9.81379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81326e+04    3.76980e+05    9.45929e+05   -5.81376e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11771e+04   -5.85970e+06    1.18163e+06   -4.67807e+06   -1.81807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.10936e+02   -4.14896e+01    4.78565e-06

           Step           Time
       16045000    32090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19042e+04    6.04189e+04    4.11283e+04    3.78580e+03   -9.67511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84313e+04    3.77542e+05    9.47808e+05   -5.80815e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12396e+04   -5.85688e+06    1.18403e+06   -4.67285e+06   -1.81795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.10529e+02    2.35967e+01    4.79943e-06

           Step           Time
       16050000    32100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17440e+04    6.00915e+04    4.13235e+04    3.59246e+03   -9.82404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81257e+04    3.77172e+05    9.42975e+05   -5.80866e+04   -7.29942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09827e+04   -5.86132e+06    1.18114e+06   -4.68018e+06   -1.81790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.10566e+02   -9.66437e+01    4.74903e-06

           Step           Time
       16055000    32110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17382e+04    6.06916e+04    4.13540e+04    3.65566e+03   -9.79191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83762e+04    3.75971e+05    9.43332e+05   -5.81008e+04   -7.29352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07672e+04   -5.85553e+06    1.18255e+06   -4.67297e+06   -1.81781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.10669e+02   -1.96783e+00    4.82797e-06

           Step           Time
       16060000    32120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17312e+04    6.05331e+04    4.11055e+04    3.87789e+03   -9.84215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82554e+04    3.75925e+05    9.46114e+05   -5.81579e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09885e+04   -5.86023e+06    1.18138e+06   -4.67885e+06   -1.81774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.11083e+02   -2.18606e+01    4.76736e-06

           Step           Time
       16065000    32130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16934e+04    6.05257e+04    4.12090e+04    3.75872e+03   -9.52502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85583e+04    3.77074e+05    9.48168e+05   -5.81522e+04   -7.30211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10298e+04   -5.85777e+06    1.18541e+06   -4.67236e+06   -1.81764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.11042e+02    2.91040e+01    4.82392e-06

           Step           Time
       16070000    32140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16165e+04    6.08025e+04    4.09582e+04    3.53917e+03   -9.72514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82699e+04    3.76530e+05    9.46508e+05   -5.80944e+04   -7.29892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09818e+04   -5.85754e+06    1.18311e+06   -4.67443e+06   -1.81751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13065e+02   -2.10623e+02   -2.87636e+00    4.83690e-06

           Step           Time
       16075000    32150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14266e+04    5.99353e+04    4.09436e+04    3.67183e+03   -9.60377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84201e+04    3.76399e+05    9.46994e+05   -5.81274e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10013e+04   -5.86517e+06    1.17949e+06   -4.68568e+06   -1.81741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12108e+02   -2.10862e+02   -3.18001e+01    4.68733e-06

           Step           Time
       16080000    32160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16089e+04    6.02888e+04    4.12723e+04    3.66552e+03   -9.71509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81208e+04    3.77350e+05    9.44220e+05   -5.80788e+04   -7.29886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10039e+04   -5.85913e+06    1.18614e+06   -4.67299e+06   -1.81738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13867e+02   -2.10510e+02   -6.45952e+01    4.78687e-06

           Step           Time
       16085000    32170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13089e+04    6.01378e+04    4.12671e+04    3.61134e+03   -9.77333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84832e+04    3.77245e+05    9.53498e+05   -5.81755e+04   -7.31584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08025e+04   -5.86744e+06    1.18382e+06   -4.68362e+06   -1.81718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.11211e+02    5.89083e+01    4.73119e-06

           Step           Time
       16090000    32180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19128e+04    5.95616e+04    4.13769e+04    3.74253e+03   -9.70608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83847e+04    3.77519e+05    9.46837e+05   -5.81421e+04   -7.30063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11305e+04   -5.85801e+06    1.18562e+06   -4.67238e+06   -1.81711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13731e+02   -2.10968e+02    9.51800e+00    4.82950e-06

           Step           Time
       16095000    32190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14320e+04    6.00097e+04    4.08607e+04    3.71625e+03   -9.74662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83355e+04    3.77860e+05    9.49962e+05   -5.81479e+04   -7.30558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07666e+04   -5.86053e+06    1.17837e+06   -4.68216e+06   -1.81703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11812e+02   -2.11010e+02    1.56904e+01    4.81035e-06

           Step           Time
       16100000    32200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15894e+04    6.05323e+04    4.11802e+04    3.67780e+03   -9.67399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82694e+04    3.76778e+05    9.44358e+05   -5.80911e+04   -7.30259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09798e+04   -5.86299e+06    1.18146e+06   -4.68152e+06   -1.81696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.10599e+02   -6.85806e+01    4.79660e-06

           Step           Time
       16105000    32210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24448e+04    5.99633e+04    4.13143e+04    3.80770e+03   -9.86218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79926e+04    3.76956e+05    9.42327e+05   -5.81695e+04   -7.29408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12244e+04   -5.85608e+06    1.18689e+06   -4.66919e+06   -1.81686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14066e+02   -2.11167e+02   -4.44117e+01    4.83250e-06

           Step           Time
       16110000    32220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16441e+04    6.02341e+04    4.13180e+04    3.86307e+03   -9.77922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81516e+04    3.77107e+05    9.48194e+05   -5.81904e+04   -7.30551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10052e+04   -5.86196e+06    1.18170e+06   -4.68026e+06   -1.81681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.11319e+02    2.18848e+00    4.76810e-06

           Step           Time
       16115000    32230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16761e+04    6.00264e+04    4.09332e+04    3.66457e+03   -9.69705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82107e+04    3.76611e+05    9.44474e+05   -5.81376e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11273e+04   -5.86147e+06    1.18267e+06   -4.67881e+06   -1.81668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.10936e+02   -6.54034e+01    4.79184e-06

           Step           Time
       16120000    32240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17554e+04    5.98567e+04    4.09093e+04    3.78365e+03   -9.68735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84166e+04    3.77118e+05    9.45326e+05   -5.81723e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11335e+04   -5.86082e+06    1.18052e+06   -4.68029e+06   -1.81651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.11187e+02   -2.87098e+01    4.79796e-06

           Step           Time
       16125000    32250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14665e+04    6.08369e+04    4.11051e+04    3.64272e+03   -9.70152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82053e+04    3.76026e+05    9.44915e+05   -5.81423e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06309e+04   -5.86347e+06    1.18288e+06   -4.68059e+06   -1.81647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.10970e+02   -3.19372e+01    4.71384e-06

           Step           Time
       16130000    32260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18627e+04    5.99455e+04    4.09688e+04    3.69281e+03   -9.72803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82748e+04    3.76852e+05    9.51499e+05   -5.81471e+04   -7.31079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11280e+04   -5.86444e+06    1.18406e+06   -4.68038e+06   -1.81636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.11005e+02    3.70544e+01    4.62933e-06

           Step           Time
       16135000    32270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16645e+04    6.05385e+04    4.13842e+04    3.65294e+03   -9.72538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81588e+04    3.76666e+05    9.48920e+05   -5.81844e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08479e+04   -5.85933e+06    1.18249e+06   -4.67684e+06   -1.81628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.11275e+02    4.97149e+01    4.77097e-06

           Step           Time
       16140000    32280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18080e+04    6.06942e+04    4.10040e+04    3.63269e+03   -9.70198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83453e+04    3.76638e+05    9.45874e+05   -5.81471e+04   -7.30046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13702e+04   -5.85894e+06    1.18039e+06   -4.67855e+06   -1.81621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12346e+02   -2.11005e+02    1.20851e+01    4.76776e-06

           Step           Time
       16145000    32290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14732e+04    6.04614e+04    4.14206e+04    3.81706e+03   -9.78990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82310e+04    3.76597e+05    9.51523e+05   -5.81210e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13158e+04   -5.86081e+06    1.18077e+06   -4.68004e+06   -1.81610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.10815e+02    2.78802e+01    4.74421e-06

           Step           Time
       16150000    32300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15018e+04    6.10395e+04    4.13513e+04    3.74696e+03   -9.85013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83025e+04    3.77574e+05    9.47133e+05   -5.81156e+04   -7.30392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08925e+04   -5.86034e+06    1.18300e+06   -4.67734e+06   -1.81596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.10777e+02    1.75715e+01    4.73436e-06

           Step           Time
       16155000    32310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16671e+04    6.09383e+04    4.14567e+04    3.63094e+03   -9.84082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81928e+04    3.76352e+05    9.47990e+05   -5.80189e+04   -7.30181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09684e+04   -5.85847e+06    1.18400e+06   -4.67447e+06   -1.81589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.10076e+02   -3.58310e+01    4.75017e-06

           Step           Time
       16160000    32320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19820e+04    5.99003e+04    4.10600e+04    3.63490e+03   -9.77461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81465e+04    3.76589e+05    9.49287e+05   -5.82074e+04   -7.30929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11155e+04   -5.86556e+06    1.17791e+06   -4.68765e+06   -1.81581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11689e+02   -2.11442e+02   -3.81508e+01    4.74827e-06

           Step           Time
       16165000    32330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16709e+04    5.93885e+04    4.11527e+04    3.65986e+03   -9.78284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83830e+04    3.77011e+05    9.48908e+05   -5.81874e+04   -7.30402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12728e+04   -5.86054e+06    1.18212e+06   -4.67842e+06   -1.81577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.11297e+02   -5.53855e-01    4.74689e-06

           Step           Time
       16170000    32340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18282e+04    6.10622e+04    4.11553e+04    3.69268e+03   -9.64181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80235e+04    3.76107e+05    9.42649e+05   -5.80394e+04   -7.29377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13956e+04   -5.85554e+06    1.18302e+06   -4.67252e+06   -1.81560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.10225e+02   -8.57873e+01    4.83378e-06

           Step           Time
       16175000    32350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19671e+04    6.05406e+04    4.10917e+04    3.71717e+03   -9.71634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83536e+04    3.77619e+05    9.45754e+05   -5.81532e+04   -7.29898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11141e+04   -5.85669e+06    1.18377e+06   -4.67292e+06   -1.81545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11049e+02    3.09860e+01    4.78731e-06

           Step           Time
       16180000    32360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15751e+04    5.98462e+04    4.12567e+04    3.71856e+03   -9.79211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83878e+04    3.76568e+05    9.47044e+05   -5.81738e+04   -7.30194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11548e+04   -5.86036e+06    1.18099e+06   -4.67937e+06   -1.81544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12504e+02   -2.11199e+02    3.87007e+01    4.74645e-06

           Step           Time
       16185000    32370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13801e+04    6.02022e+04    4.16150e+04    3.68846e+03   -9.73666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84283e+04    3.77597e+05    9.49485e+05   -5.81956e+04   -7.30892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10018e+04   -5.86346e+06    1.18576e+06   -4.67770e+06   -1.81540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13766e+02   -2.11357e+02    5.07874e+01    4.78553e-06

           Step           Time
       16190000    32380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17217e+04    6.11565e+04    4.13097e+04    3.70133e+03   -9.88179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81438e+04    3.77332e+05    9.45550e+05   -5.81276e+04   -7.29736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10325e+04   -5.85542e+06    1.18161e+06   -4.67381e+06   -1.81527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.10863e+02    1.98438e+01    4.79884e-06

           Step           Time
       16195000    32390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18693e+04    6.04142e+04    4.14644e+04    3.56809e+03   -9.81093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83123e+04    3.76936e+05    9.49319e+05   -5.81496e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10698e+04   -5.85916e+06    1.18289e+06   -4.67627e+06   -1.81525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.11023e+02    2.73681e+01    4.80078e-06

Writing checkpoint, step 16198600 at Tue Sep 19 07:33:49 2023


           Step           Time
       16200000    32400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17242e+04    6.04530e+04    4.14710e+04    3.80461e+03   -9.96722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80554e+04    3.76078e+05    9.43118e+05   -5.81206e+04   -7.29544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08572e+04   -5.85797e+06    1.18588e+06   -4.67209e+06   -1.81512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13798e+02   -2.10812e+02   -6.79321e+01    4.74473e-06

           Step           Time
       16205000    32410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18271e+04    6.02082e+04    4.11090e+04    3.67688e+03   -9.62736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82126e+04    3.76301e+05    9.49164e+05   -5.82160e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08958e+04   -5.86074e+06    1.18275e+06   -4.67799e+06   -1.81503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.11504e+02   -8.08286e-01    4.73603e-06

           Step           Time
       16210000    32420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14593e+04    6.00557e+04    4.12023e+04    3.72664e+03   -9.60167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81420e+04    3.76464e+05    9.49790e+05   -5.81638e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09967e+04   -5.86009e+06    1.18086e+06   -4.67923e+06   -1.81498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.11126e+02    1.65959e+01    4.88004e-06

           Step           Time
       16215000    32430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16394e+04    6.00084e+04    4.10637e+04    3.69266e+03   -9.58670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80693e+04    3.77645e+05    9.44368e+05   -5.81314e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10905e+04   -5.86164e+06    1.18377e+06   -4.67787e+06   -1.81487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.10891e+02   -5.29418e+01    4.75538e-06

           Step           Time
       16220000    32440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16907e+04    6.01934e+04    4.12243e+04    3.53047e+03   -9.70387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81654e+04    3.75391e+05    9.46360e+05   -5.81533e+04   -7.30286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11692e+04   -5.86299e+06    1.18204e+06   -4.68095e+06   -1.81482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.11050e+02   -5.17634e+01    4.78154e-06

           Step           Time
       16225000    32450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17471e+04    6.01657e+04    4.15835e+04    3.70389e+03   -9.81025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82257e+04    3.76634e+05    9.49884e+05   -5.81895e+04   -7.30778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08384e+04   -5.86300e+06    1.18312e+06   -4.67988e+06   -1.81469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.11312e+02    1.94810e+01    4.75435e-06

           Step           Time
       16230000    32460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17105e+04    6.01373e+04    4.12634e+04    3.63551e+03   -9.76173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82191e+04    3.76930e+05    9.46600e+05   -5.81458e+04   -7.30008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09233e+04   -5.85857e+06    1.18392e+06   -4.67465e+06   -1.81465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.10996e+02   -1.95409e+01    4.84523e-06

           Step           Time
       16235000    32470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11620e+04    6.06682e+04    4.13380e+04    3.83731e+03   -9.84784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83193e+04    3.76979e+05    9.44867e+05   -5.81359e+04   -7.29835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10978e+04   -5.85807e+06    1.18138e+06   -4.67668e+06   -1.81451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.10924e+02    2.08920e+00    4.81299e-06

           Step           Time
       16240000    32480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20438e+04    6.08320e+04    4.09591e+04    3.76851e+03   -9.53470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81435e+04    3.75868e+05    9.46448e+05   -5.81005e+04   -7.30161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07903e+04   -5.86039e+06    1.18418e+06   -4.67621e+06   -1.81447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.10667e+02   -5.40725e+00    4.72500e-06

           Step           Time
       16245000    32490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16222e+04    5.95315e+04    4.10006e+04    3.57383e+03   -9.78979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81109e+04    3.76686e+05    9.53741e+05   -5.82162e+04   -7.31319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08085e+04   -5.86612e+06    1.18256e+06   -4.68356e+06   -1.81446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11506e+02    6.70935e+01    4.79139e-06

           Step           Time
       16250000    32500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15614e+04    6.00853e+04    4.15053e+04    3.73033e+03   -9.76175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83219e+04    3.77160e+05    9.45422e+05   -5.81586e+04   -7.29465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13725e+04   -5.85341e+06    1.18328e+06   -4.67013e+06   -1.81431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.11088e+02    2.46084e+00    4.74183e-06

           Step           Time
       16255000    32510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19175e+04    6.04202e+04    4.10999e+04    3.59639e+03   -9.66988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81114e+04    3.76967e+05    9.52722e+05   -5.82131e+04   -7.31298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15645e+04   -5.86446e+06    1.18359e+06   -4.68087e+06   -1.81419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.11484e+02    4.62384e+01    4.75242e-06

           Step           Time
       16260000    32520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18567e+04    6.03243e+04    4.12470e+04    3.73037e+03   -9.81599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80983e+04    3.76477e+05    9.44285e+05   -5.81968e+04   -7.29718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09213e+04   -5.85826e+06    1.17807e+06   -4.68019e+06   -1.81411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11731e+02   -2.11365e+02   -4.05829e+01    4.74392e-06

           Step           Time
       16265000    32530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15904e+04    6.00272e+04    4.13254e+04    3.75367e+03   -9.81537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82798e+04    3.76920e+05    9.49305e+05   -5.80887e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13961e+04   -5.85813e+06    1.18286e+06   -4.67527e+06   -1.81402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.10582e+02    3.83276e+01    4.78471e-06

           Step           Time
       16270000    32540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21911e+04    6.04588e+04    4.13453e+04    3.74520e+03   -9.79065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80246e+04    3.76119e+05    9.46347e+05   -5.81075e+04   -7.29719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11129e+04   -5.85575e+06    1.18191e+06   -4.67384e+06   -1.81387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12748e+02   -2.10718e+02   -2.19070e+01    4.81682e-06

           Step           Time
       16275000    32550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21003e+04    6.07038e+04    4.08819e+04    3.74318e+03   -9.73913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83154e+04    3.76570e+05    9.46919e+05   -5.81194e+04   -7.29991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07954e+04   -5.85774e+06    1.18235e+06   -4.67538e+06   -1.81378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.10804e+02    1.92617e+01    4.73815e-06

           Step           Time
       16280000    32560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15804e+04    6.02168e+04    4.09552e+04    3.68294e+03   -9.82059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81896e+04    3.76148e+05    9.44900e+05   -5.80721e+04   -7.30163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11563e+04   -5.86269e+06    1.18077e+06   -4.68192e+06   -1.81373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.10462e+02   -5.67953e+01    4.82853e-06

           Step           Time
       16285000    32570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20324e+04    6.05395e+04    4.08180e+04    3.54883e+03   -9.80833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82330e+04    3.75806e+05    9.47735e+05   -5.81535e+04   -7.29959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05803e+04   -5.85826e+06    1.18477e+06   -4.67349e+06   -1.81361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13506e+02   -2.11051e+02    3.06574e+01    4.75012e-06

           Step           Time
       16290000    32580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19302e+04    6.02183e+04    4.08807e+04    3.69484e+03   -9.73182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80693e+04    3.77142e+05    9.47535e+05   -5.81216e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11250e+04   -5.86226e+06    1.18214e+06   -4.68012e+06   -1.81352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10820e+02   -3.88656e+01    4.80713e-06

           Step           Time
       16295000    32590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22560e+04    6.06947e+04    4.11429e+04    3.60402e+03   -9.85266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81705e+04    3.76771e+05    9.46455e+05   -5.81835e+04   -7.30058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11543e+04   -5.85837e+06    1.18513e+06   -4.67324e+06   -1.81340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.11268e+02    1.52006e+01    4.80553e-06

           Step           Time
       16300000    32600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15163e+04    6.02454e+04    4.10995e+04    3.70783e+03   -9.67617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82611e+04    3.76643e+05    9.44969e+05   -5.81724e+04   -7.29898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10708e+04   -5.85932e+06    1.18272e+06   -4.67660e+06   -1.81337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.11188e+02    2.31939e+01    4.78563e-06

           Step           Time
       16305000    32610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21392e+04    6.02804e+04    4.14019e+04    3.70026e+03   -9.78289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83230e+04    3.77460e+05    9.49844e+05   -5.82251e+04   -7.30164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11421e+04   -5.85536e+06    1.18164e+06   -4.67372e+06   -1.81320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.11570e+02    1.85710e+01    4.83015e-06

           Step           Time
       16310000    32620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14097e+04    5.97797e+04    4.11965e+04    3.83668e+03   -9.73808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81275e+04    3.76091e+05    9.51698e+05   -5.81032e+04   -7.30689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11223e+04   -5.86146e+06    1.17910e+06   -4.68237e+06   -1.81317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12004e+02   -2.10686e+02    6.48946e+00    4.73834e-06

           Step           Time
       16315000    32630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13124e+04    6.02785e+04    4.11502e+04    3.67874e+03   -9.59823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81778e+04    3.76874e+05    9.46472e+05   -5.81367e+04   -7.30123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12674e+04   -5.85975e+06    1.18163e+06   -4.67812e+06   -1.81305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.10929e+02   -4.11641e+00    4.86655e-06

           Step           Time
       16320000    32640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15961e+04    5.94811e+04    4.12826e+04    3.68302e+03   -9.60843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82154e+04    3.76510e+05    9.47282e+05   -5.81653e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11970e+04   -5.86072e+06    1.17946e+06   -4.68126e+06   -1.81298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12099e+02   -2.11137e+02   -2.30156e+01    4.81696e-06

           Step           Time
       16325000    32650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17537e+04    6.01943e+04    4.07990e+04    3.68025e+03   -9.56344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83012e+04    3.76232e+05    9.48690e+05   -5.82137e+04   -7.30788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12282e+04   -5.86477e+06    1.17936e+06   -4.68542e+06   -1.81291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12073e+02   -2.11488e+02    4.00128e+01    4.74116e-06

           Step           Time
       16330000    32660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15351e+04    5.94499e+04    4.12003e+04    3.72806e+03   -9.68775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81564e+04    3.76538e+05    9.48156e+05   -5.81546e+04   -7.30753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11227e+04   -5.86548e+06    1.18161e+06   -4.68388e+06   -1.81282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.11059e+02   -1.66481e+01    4.78986e-06

           Step           Time
       16335000    32670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18908e+04    6.01092e+04    4.10766e+04    3.63628e+03   -9.68926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80007e+04    3.76961e+05    9.46871e+05   -5.81381e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07996e+04   -5.85991e+06    1.18298e+06   -4.67693e+06   -1.81275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.10939e+02   -1.08767e+00    4.83539e-06

           Step           Time
       16340000    32680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16635e+04    6.06273e+04    4.13227e+04    3.49364e+03   -9.63902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79989e+04    3.75918e+05    9.46598e+05   -5.81482e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10157e+04   -5.86229e+06    1.18362e+06   -4.67866e+06   -1.81261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.11013e+02   -5.62196e+01    4.80707e-06

           Step           Time
       16345000    32690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20493e+04    6.06268e+04    4.10590e+04    3.54786e+03   -9.79702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82520e+04    3.76505e+05    9.44638e+05   -5.81467e+04   -7.29800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11424e+04   -5.85812e+06    1.18051e+06   -4.67761e+06   -1.81252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.11002e+02   -4.93993e+01    4.83400e-06

           Step           Time
       16350000    32700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18733e+04    6.04079e+04    4.12562e+04    3.80208e+03   -9.78990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84970e+04    3.76384e+05    9.45766e+05   -5.81328e+04   -7.29968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09195e+04   -5.85869e+06    1.18559e+06   -4.67311e+06   -1.81241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13721e+02   -2.10901e+02   -2.07552e+01    4.83193e-06

           Step           Time
       16355000    32710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15048e+04    6.10007e+04    4.13742e+04    3.70625e+03   -9.79379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82102e+04    3.76021e+05    9.48907e+05   -5.81452e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12889e+04   -5.85811e+06    1.18085e+06   -4.67726e+06   -1.81230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.10991e+02    1.75483e+01    4.89247e-06

           Step           Time
       16360000    32720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17548e+04    5.98984e+04    4.15274e+04    3.61326e+03   -9.72852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83297e+04    3.76660e+05    9.44911e+05   -5.81532e+04   -7.29988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11963e+04   -5.85987e+06    1.18144e+06   -4.67842e+06   -1.81230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.11049e+02   -1.74318e+01    4.86072e-06

Writing checkpoint, step 16363900 at Tue Sep 19 07:48:48 2023


           Step           Time
       16365000    32730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12061e+04    6.08630e+04    4.08643e+04    3.52426e+03   -9.82957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84701e+04    3.76459e+05    9.46913e+05   -5.81783e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10178e+04   -5.86424e+06    1.18144e+06   -4.68280e+06   -1.81214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.11231e+02    1.97510e+01    4.84150e-06

           Step           Time
       16370000    32740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15110e+04    6.01817e+04    4.10757e+04    3.68145e+03   -9.87396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81602e+04    3.76229e+05    9.50389e+05   -5.81990e+04   -7.31360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10160e+04   -5.86943e+06    1.18073e+06   -4.68871e+06   -1.81208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.11381e+02    1.23426e+01    4.84188e-06

           Step           Time
       16375000    32750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12157e+04    6.00059e+04    4.13841e+04    3.56949e+03   -9.76042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80461e+04    3.76644e+05    9.45249e+05   -5.80840e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08259e+04   -5.86588e+06    1.18043e+06   -4.68545e+06   -1.81201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.10547e+02   -7.21778e+01    4.81100e-06

           Step           Time
       16380000    32760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12675e+04    5.93691e+04    4.12979e+04    3.70027e+03   -9.80428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83313e+04    3.77099e+05    9.48895e+05   -5.81799e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05777e+04   -5.86518e+06    1.18077e+06   -4.68441e+06   -1.81195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.11243e+02    3.50639e+01    4.78361e-06

           Step           Time
       16385000    32770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17380e+04    6.03090e+04    4.12308e+04    3.70266e+03   -9.56273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81509e+04    3.76127e+05    9.43336e+05   -5.80900e+04   -7.29576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11138e+04   -5.85770e+06    1.18356e+06   -4.67415e+06   -1.81170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.10591e+02   -6.53339e+01    4.83058e-06

           Step           Time
       16390000    32780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17362e+04    6.04612e+04    4.11396e+04    3.67574e+03   -9.84042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81869e+04    3.76572e+05    9.46859e+05   -5.81030e+04   -7.30061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13083e+04   -5.85862e+06    1.18721e+06   -4.67141e+06   -1.81170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14151e+02   -2.10685e+02   -1.69053e+01    4.85906e-06

           Step           Time
       16395000    32790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19409e+04    6.00014e+04    4.05793e+04    3.56472e+03   -9.67002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81642e+04    3.75544e+05    9.46280e+05   -5.82387e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09337e+04   -5.86680e+06    1.18088e+06   -4.68592e+06   -1.81149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.11669e+02   -1.63067e+01    4.84274e-06

           Step           Time
       16400000    32800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14899e+04    5.98432e+04    4.11190e+04    3.85099e+03   -9.52471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84051e+04    3.77200e+05    9.51064e+05   -5.82232e+04   -7.30983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11103e+04   -5.86349e+06    1.18315e+06   -4.68034e+06   -1.81140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11557e+02    4.53657e+01    4.77194e-06

           Step           Time
       16405000    32810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20451e+04    6.03587e+04    4.16485e+04    3.64087e+03   -9.77625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80481e+04    3.76356e+05    9.46379e+05   -5.82176e+04   -7.30155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06966e+04   -5.86038e+06    1.18097e+06   -4.67940e+06   -1.81131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.11516e+02   -2.94512e+00    4.89527e-06

           Step           Time
       16410000    32820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14467e+04    6.00809e+04    4.11448e+04    3.69946e+03   -9.64648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82035e+04    3.76268e+05    9.46321e+05   -5.81351e+04   -7.30082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14649e+04   -5.85997e+06    1.18007e+06   -4.67990e+06   -1.81132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.10918e+02   -8.54989e+00    4.84304e-06

           Step           Time
       16415000    32830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13796e+04    6.01831e+04    4.11838e+04    3.54839e+03   -9.62378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81556e+04    3.77365e+05    9.51546e+05   -5.81649e+04   -7.30801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12723e+04   -5.86117e+06    1.18135e+06   -4.67982e+06   -1.81121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11134e+02    4.99084e+01    4.77417e-06

           Step           Time
       16420000    32840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12909e+04    6.08432e+04    4.12802e+04    3.81689e+03   -9.83008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83490e+04    3.76932e+05    9.47238e+05   -5.81529e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12381e+04   -5.86059e+06    1.18188e+06   -4.67871e+06   -1.81104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.11047e+02    1.72234e+01    4.89132e-06

           Step           Time
       16425000    32850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17399e+04    6.07855e+04    4.14534e+04    3.64370e+03   -9.85356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85166e+04    3.77142e+05    9.50543e+05   -5.81308e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14031e+04   -5.85852e+06    1.18374e+06   -4.67478e+06   -1.81096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.10887e+02    4.12006e+01    4.86321e-06

           Step           Time
       16430000    32860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12857e+04    5.95902e+04    4.10238e+04    3.66647e+03   -9.72774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83102e+04    3.77272e+05    9.50550e+05   -5.81345e+04   -7.30811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09478e+04   -5.86332e+06    1.18225e+06   -4.68108e+06   -1.81101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.10913e+02    2.50077e+01    4.89284e-06

           Step           Time
       16435000    32870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13359e+04    6.01421e+04    4.11350e+04    3.79130e+03   -9.81275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83595e+04    3.78318e+05    9.53736e+05   -5.81528e+04   -7.31335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10991e+04   -5.86340e+06    1.18289e+06   -4.68050e+06   -1.81083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.11046e+02    5.37209e+01    4.81021e-06

           Step           Time
       16440000    32880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13414e+04    6.03306e+04    4.11207e+04    3.72972e+03   -9.83470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82550e+04    3.77372e+05    9.50356e+05   -5.81092e+04   -7.30686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11298e+04   -5.86117e+06    1.18202e+06   -4.67915e+06   -1.81073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.10730e+02    3.85801e+01    4.90349e-06

           Step           Time
       16445000    32890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20165e+04    6.07690e+04    4.11239e+04    3.69955e+03   -9.77731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80457e+04    3.76340e+05    9.45482e+05   -5.81773e+04   -7.30412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09015e+04   -5.86369e+06    1.18573e+06   -4.67796e+06   -1.81073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13759e+02   -2.11223e+02   -6.78862e+01    4.92932e-06

           Step           Time
       16450000    32900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20012e+04    6.00141e+04    4.12364e+04    3.69733e+03   -9.67444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82304e+04    3.77508e+05    9.47048e+05   -5.80810e+04   -7.29699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08610e+04   -5.85415e+06    1.18644e+06   -4.66771e+06   -1.81070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13948e+02   -2.10526e+02   -6.02405e+00    4.87316e-06

           Step           Time
       16455000    32910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19883e+04    5.99800e+04    4.10025e+04    3.61906e+03   -9.61687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82636e+04    3.77640e+05    9.50069e+05   -5.82211e+04   -7.31076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06711e+04   -5.86537e+06    1.18512e+06   -4.68025e+06   -1.81050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13597e+02   -2.11541e+02    2.49316e+01    4.88952e-06

           Step           Time
       16460000    32920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18086e+04    6.00389e+04    4.14353e+04    3.71948e+03   -9.86882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83001e+04    3.76946e+05    9.52032e+05   -5.81594e+04   -7.30648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11398e+04   -5.85909e+06    1.18772e+06   -4.67137e+06   -1.81048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14285e+02   -2.11094e+02    6.33151e+01    4.95201e-06

           Step           Time
       16465000    32930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13106e+04    5.98504e+04    4.12888e+04    3.64939e+03   -9.62224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82651e+04    3.77864e+05    9.48123e+05   -5.81712e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11133e+04   -5.86264e+06    1.18269e+06   -4.67995e+06   -1.81035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.11180e+02    1.72872e+01    4.88584e-06

           Step           Time
       16470000    32940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18658e+04    5.95432e+04    4.10817e+04    3.67752e+03   -9.62800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81766e+04    3.77242e+05    9.49341e+05   -5.81271e+04   -7.30676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11193e+04   -5.86247e+06    1.18393e+06   -4.67854e+06   -1.81024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.10860e+02   -2.75559e+01    4.84207e-06

           Step           Time
       16475000    32950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16636e+04    6.06747e+04    4.09947e+04    3.63437e+03   -9.60009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79609e+04    3.76706e+05    9.45468e+05   -5.81141e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13337e+04   -5.85980e+06    1.18046e+06   -4.67935e+06   -1.81013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.10766e+02   -4.70479e+01    4.91399e-06

           Step           Time
       16480000    32960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14835e+04    5.99946e+04    4.11334e+04    3.64526e+03   -9.68699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83501e+04    3.76220e+05    9.50768e+05   -5.81242e+04   -7.30766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11600e+04   -5.86272e+06    1.18360e+06   -4.67912e+06   -1.81015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13195e+02   -2.10839e+02    3.15699e+01    4.85658e-06

           Step           Time
       16485000    32970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16508e+04    6.04343e+04    4.09520e+04    3.67753e+03   -9.62691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80943e+04    3.76278e+05    9.47971e+05   -5.81582e+04   -7.30691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10975e+04   -5.86454e+06    1.18439e+06   -4.68015e+06   -1.81004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.11085e+02    4.88440e+00    4.94128e-06

           Step           Time
       16490000    32980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15470e+04    5.97356e+04    4.09888e+04    3.67046e+03   -9.66161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81938e+04    3.76911e+05    9.43059e+05   -5.81884e+04   -7.29822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11413e+04   -5.86083e+06    1.18223e+06   -4.67860e+06   -1.80996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.11304e+02   -4.92772e+01    4.84192e-06

           Step           Time
       16495000    32990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19002e+04    6.04633e+04    4.11690e+04    3.68089e+03   -9.68711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81910e+04    3.76559e+05    9.47313e+05   -5.81822e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09815e+04   -5.86134e+06    1.18196e+06   -4.67938e+06   -1.80985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.11259e+02   -3.99343e+01    4.89320e-06

           Step           Time
       16500000    33000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19169e+04    6.01100e+04    4.08972e+04    3.68084e+03   -9.72406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78883e+04    3.76872e+05    9.46519e+05   -5.81152e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09525e+04   -5.86211e+06    1.18223e+06   -4.67987e+06   -1.80976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.10774e+02   -4.52805e+01    4.94053e-06

           Step           Time
       16505000    33010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14940e+04    6.06992e+04    4.13063e+04    3.82751e+03   -9.69347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83515e+04    3.76560e+05    9.49638e+05   -5.81338e+04   -7.30170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14174e+04   -5.85623e+06    1.18062e+06   -4.67561e+06   -1.80959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12407e+02   -2.10908e+02    2.75352e+01    4.82669e-06

           Step           Time
       16510000    33020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17450e+04    5.98758e+04    4.12128e+04    3.73161e+03   -9.77839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81536e+04    3.76557e+05    9.51468e+05   -5.82012e+04   -7.30934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13397e+04   -5.86324e+06    1.18073e+06   -4.68251e+06   -1.80957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.11397e+02    5.54261e+01    4.93007e-06

           Step           Time
       16515000    33030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11359e+04    5.99607e+04    4.11594e+04    3.60054e+03   -9.64745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83560e+04    3.76907e+05    9.47703e+05   -5.81408e+04   -7.30696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13681e+04   -5.86456e+06    1.18299e+06   -4.68157e+06   -1.80952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.10959e+02    2.29398e+00    4.95121e-06

           Step           Time
       16520000    33040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15372e+04    6.07891e+04    4.11866e+04    3.76803e+03   -9.70305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81080e+04    3.77232e+05    9.46243e+05   -5.82271e+04   -7.30254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10249e+04   -5.86058e+06    1.18413e+06   -4.67645e+06   -1.80931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.11585e+02   -2.59190e+01    4.78405e-06

           Step           Time
       16525000    33050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20348e+04    6.02801e+04    4.12918e+04    3.72772e+03   -9.54792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81726e+04    3.76779e+05    9.48626e+05   -5.81492e+04   -7.30211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11639e+04   -5.85773e+06    1.18299e+06   -4.67475e+06   -1.80923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.11020e+02    1.25006e+01    4.91093e-06

Writing checkpoint, step 16529200 at Tue Sep 19 08:03:49 2023


           Step           Time
       16530000    33060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17005e+04    6.03989e+04    4.10614e+04    3.49439e+03   -9.77640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82477e+04    3.77037e+05    9.47901e+05   -5.81955e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12520e+04   -5.86088e+06    1.18490e+06   -4.67598e+06   -1.80920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.11356e+02    1.57037e+01    4.83058e-06

           Step           Time
       16535000    33070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19447e+04    5.98776e+04    4.11367e+04    3.78772e+03   -9.65137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82897e+04    3.77023e+05    9.45325e+05   -5.81315e+04   -7.29961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10014e+04   -5.85901e+06    1.18088e+06   -4.67813e+06   -1.80914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.10892e+02   -1.20449e+01    4.87929e-06

           Step           Time
       16540000    33080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12861e+04    6.00028e+04    4.11299e+04    3.71956e+03   -9.72428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82930e+04    3.77156e+05    9.45464e+05   -5.81348e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08464e+04   -5.86147e+06    1.18330e+06   -4.67817e+06   -1.80907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.10916e+02   -1.72543e+01    4.94574e-06

           Step           Time
       16545000    33090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15478e+04    6.07212e+04    4.11027e+04    3.67863e+03   -9.78144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80294e+04    3.77023e+05    9.48736e+05   -5.82521e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11125e+04   -5.86141e+06    1.18029e+06   -4.68113e+06   -1.80894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.11766e+02    1.98404e+01    4.87326e-06

           Step           Time
       16550000    33100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19501e+04    6.13389e+04    4.08721e+04    3.65097e+03   -9.70066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82068e+04    3.75988e+05    9.46044e+05   -5.81816e+04   -7.30048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10683e+04   -5.85924e+06    1.18420e+06   -4.67504e+06   -1.80880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.11255e+02   -4.34429e+01    4.80151e-06

           Step           Time
       16555000    33110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13797e+04    6.04999e+04    4.11731e+04    3.69598e+03   -9.80981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84100e+04    3.76862e+05    9.52022e+05   -5.81601e+04   -7.31174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06846e+04   -5.86499e+06    1.18132e+06   -4.68367e+06   -1.80877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.11099e+02    6.08075e+01    4.79563e-06

           Step           Time
       16560000    33120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13706e+04    6.05682e+04    4.12561e+04    3.64921e+03   -9.72539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83216e+04    3.77334e+05    9.46772e+05   -5.81050e+04   -7.30393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13209e+04   -5.86117e+06    1.18175e+06   -4.67942e+06   -1.80870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.10699e+02    1.42537e+01    4.93391e-06

           Step           Time
       16565000    33130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15127e+04    6.04383e+04    4.12619e+04    3.73831e+03   -9.63807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82855e+04    3.76440e+05    9.44616e+05   -5.80543e+04   -7.30141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09968e+04   -5.86182e+06    1.18228e+06   -4.67953e+06   -1.80864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.10333e+02   -7.70653e+01    4.88541e-06

           Step           Time
       16570000    33140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16954e+04    6.00673e+04    4.12078e+04    3.76663e+03   -9.81487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83022e+04    3.76368e+05    9.48245e+05   -5.81241e+04   -7.30345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08429e+04   -5.86089e+06    1.18113e+06   -4.67976e+06   -1.80851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.10838e+02    9.76747e+00    4.86023e-06

           Step           Time
       16575000    33150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13769e+04    6.04762e+04    4.09472e+04    3.63120e+03   -9.76833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82826e+04    3.76596e+05    9.45894e+05   -5.82184e+04   -7.30633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07225e+04   -5.86639e+06    1.18336e+06   -4.68303e+06   -1.80847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.11522e+02   -5.00187e+01    4.90173e-06

           Step           Time
       16580000    33160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18105e+04    6.03446e+04    4.09064e+04    3.61557e+03   -9.59271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83985e+04    3.76240e+05    9.48934e+05   -5.81489e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09698e+04   -5.86309e+06    1.18688e+06   -4.67621e+06   -1.80845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14063e+02   -2.11018e+02    1.64434e+01    4.81208e-06

           Step           Time
       16585000    33170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19573e+04    6.09266e+04    4.11253e+04    3.56810e+03   -9.67283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82303e+04    3.76635e+05    9.50932e+05   -5.81709e+04   -7.30551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09905e+04   -5.85899e+06    1.18444e+06   -4.67454e+06   -1.80825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11177e+02    2.64552e+01    4.90153e-06

           Step           Time
       16590000    33180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17617e+04    5.95963e+04    4.11821e+04    3.62753e+03   -9.55729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83337e+04    3.76148e+05    9.51379e+05   -5.82421e+04   -7.30770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13959e+04   -5.86208e+06    1.18322e+06   -4.67886e+06   -1.80826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.11694e+02    5.47508e+01    4.95174e-06

           Step           Time
       16595000    33190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13678e+04    6.04584e+04    4.10624e+04    3.75359e+03   -9.74406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83830e+04    3.77542e+05    9.46744e+05   -5.81563e+04   -7.29919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09225e+04   -5.85685e+06    1.18726e+06   -4.66960e+06   -1.80816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14163e+02   -2.11071e+02    1.35440e+01    4.89085e-06

           Step           Time
       16600000    33200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15978e+04    6.02874e+04    4.12291e+04    3.56913e+03   -9.82655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82434e+04    3.76282e+05    9.45270e+05   -5.81262e+04   -7.29908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11450e+04   -5.85940e+06    1.18104e+06   -4.67837e+06   -1.80805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.10853e+02   -3.03654e+01    4.87743e-06

           Step           Time
       16605000    33210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11787e+04    6.04071e+04    4.11508e+04    3.64230e+03   -9.53499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84765e+04    3.77313e+05    9.46148e+05   -5.81396e+04   -7.30038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10276e+04   -5.85871e+06    1.18141e+06   -4.67729e+06   -1.80800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12617e+02   -2.10950e+02    1.05687e+01    4.90828e-06

           Step           Time
       16610000    33220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16557e+04    6.01658e+04    4.09983e+04    3.58448e+03   -9.77600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83950e+04    3.76522e+05    9.50343e+05   -5.81211e+04   -7.31087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12818e+04   -5.86582e+06    1.18160e+06   -4.68422e+06   -1.80791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.10817e+02    3.75717e+01    4.89918e-06

           Step           Time
       16615000    33230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19721e+04    6.07223e+04    4.11837e+04    3.65173e+03   -9.92685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81890e+04    3.76396e+05    9.48015e+05   -5.81514e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10840e+04   -5.85915e+06    1.18251e+06   -4.67665e+06   -1.80778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.11036e+02    6.71375e+00    4.85164e-06

           Step           Time
       16620000    33240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15592e+04    6.07061e+04    4.10853e+04    3.76209e+03   -9.81800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83618e+04    3.76654e+05    9.45178e+05   -5.81639e+04   -7.29930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09877e+04   -5.85899e+06    1.18168e+06   -4.67731e+06   -1.80773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.11127e+02   -4.76041e+00    4.85040e-06

           Step           Time
       16625000    33250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15966e+04    6.01418e+04    4.13115e+04    3.71036e+03   -9.96652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83581e+04    3.76112e+05    9.46263e+05   -5.81721e+04   -7.30446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07499e+04   -5.86435e+06    1.18478e+06   -4.67957e+06   -1.80766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.11186e+02   -7.80014e+00    4.91503e-06

           Step           Time
       16630000    33260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15011e+04    6.01358e+04    4.11511e+04    3.67290e+03   -9.71497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83051e+04    3.77152e+05    9.50808e+05   -5.81195e+04   -7.31035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11505e+04   -5.86431e+06    1.18317e+06   -4.68114e+06   -1.80756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.10805e+02    3.31615e+01    4.91941e-06

           Step           Time
       16635000    33270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24750e+04    5.97262e+04    4.10345e+04    3.62822e+03   -9.71884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83313e+04    3.76552e+05    9.47035e+05   -5.80983e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12972e+04   -5.85858e+06    1.18352e+06   -4.67507e+06   -1.80748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.10651e+02   -2.32829e+01    4.86553e-06

           Step           Time
       16640000    33280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18182e+04    5.91200e+04    4.09142e+04    3.79758e+03   -9.46178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83107e+04    3.77608e+05    9.44538e+05   -5.80959e+04   -7.29811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10999e+04   -5.85846e+06    1.18027e+06   -4.67819e+06   -1.80738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.10634e+02   -3.55194e+01    4.83710e-06

           Step           Time
       16645000    33290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16648e+04    6.06256e+04    4.13414e+04    3.64108e+03   -9.82367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82946e+04    3.76745e+05    9.49372e+05   -5.81742e+04   -7.31028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12007e+04   -5.86539e+06    1.18328e+06   -4.68212e+06   -1.80727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.11201e+02    3.26377e+01    4.87237e-06

           Step           Time
       16650000    33300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17373e+04    6.02453e+04    4.12929e+04    3.78808e+03   -9.75359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83548e+04    3.76971e+05    9.46483e+05   -5.80962e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11737e+04   -5.86152e+06    1.18115e+06   -4.68036e+06   -1.80718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.10636e+02   -2.66086e+01    4.80745e-06

           Step           Time
       16655000    33310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20424e+04    6.07345e+04    4.12944e+04    3.67553e+03   -9.77800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82204e+04    3.76349e+05    9.45527e+05   -5.81189e+04   -7.29965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11894e+04   -5.85851e+06    1.18277e+06   -4.67574e+06   -1.80703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.10800e+02   -4.56781e+01    4.81854e-06

           Step           Time
       16660000    33320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17228e+04    5.99108e+04    4.11676e+04    3.65666e+03   -9.69733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83597e+04    3.77179e+05    9.46680e+05   -5.81843e+04   -7.30240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09367e+04   -5.86067e+06    1.18334e+06   -4.67733e+06   -1.80702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.11275e+02    8.69976e+00    4.93802e-06

           Step           Time
       16665000    33330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14737e+04    6.07550e+04    4.11813e+04    3.58036e+03   -9.59033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83341e+04    3.76510e+05    9.46443e+05   -5.81555e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09992e+04   -5.86204e+06    1.18442e+06   -4.67762e+06   -1.80687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.11065e+02   -1.35227e+01    4.86981e-06

           Step           Time
       16670000    33340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18263e+04    5.99365e+04    4.11657e+04    3.56728e+03   -9.71402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80172e+04    3.77601e+05    9.48854e+05   -5.81732e+04   -7.30601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12034e+04   -5.86173e+06    1.18267e+06   -4.67906e+06   -1.80684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11194e+02   -2.49723e+01    4.87129e-06

           Step           Time
       16675000    33350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16926e+04    5.99142e+04    4.09604e+04    3.71888e+03   -9.47340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81782e+04    3.76261e+05    9.48910e+05   -5.81280e+04   -7.30125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11658e+04   -5.85805e+06    1.18282e+06   -4.67523e+06   -1.80677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.10866e+02    2.54925e+01    4.81034e-06

           Step           Time
       16680000    33360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12138e+04    6.04130e+04    4.12943e+04    3.67792e+03   -9.74776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80389e+04    3.76659e+05    9.49454e+05   -5.82241e+04   -7.31009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09294e+04   -5.86638e+06    1.18413e+06   -4.68225e+06   -1.80677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13337e+02   -2.11563e+02   -1.28423e+01    4.87967e-06

           Step           Time
       16685000    33370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17617e+04    6.03378e+04    4.13484e+04    3.67867e+03   -9.68942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82546e+04    3.76621e+05    9.43995e+05   -5.81576e+04   -7.30145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09802e+04   -5.86232e+06    1.18382e+06   -4.67850e+06   -1.80652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.11081e+02   -5.72081e+01    4.86531e-06

           Step           Time
       16690000    33380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15941e+04    6.06586e+04    4.10048e+04    3.67517e+03   -9.79396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80574e+04    3.76725e+05    9.43070e+05   -5.80991e+04   -7.29639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11033e+04   -5.85839e+06    1.18297e+06   -4.67542e+06   -1.80650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.10657e+02   -5.92454e+01    4.92168e-06

Writing checkpoint, step 16694500 at Tue Sep 19 08:18:49 2023


           Step           Time
       16695000    33390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17956e+04    6.04191e+04    4.12301e+04    3.70828e+03   -9.65110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82136e+04    3.76389e+05    9.47884e+05   -5.81057e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10747e+04   -5.85824e+06    1.18466e+06   -4.67358e+06   -1.80639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13476e+02   -2.10705e+02   -7.40259e+00    4.88668e-06

           Step           Time
       16700000    33400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16035e+04    6.05453e+04    4.12442e+04    3.79275e+03   -9.83647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82314e+04    3.76322e+05    9.45203e+05   -5.81783e+04   -7.30060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12844e+04   -5.86039e+06    1.18175e+06   -4.67864e+06   -1.80629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12705e+02   -2.11231e+02   -2.47758e+01    4.90302e-06

           Step           Time
       16705000    33410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21746e+04    5.99748e+04    4.09930e+04    3.61027e+03   -9.59133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79670e+04    3.76325e+05    9.52285e+05   -5.81990e+04   -7.30898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06350e+04   -5.86281e+06    1.18232e+06   -4.68049e+06   -1.80621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.11381e+02    1.73329e+01    4.91199e-06

           Step           Time
       16710000    33420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15989e+04    6.00135e+04    4.11600e+04    3.66487e+03   -9.71354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83428e+04    3.77098e+05    9.55316e+05   -5.81793e+04   -7.31089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13852e+04   -5.86021e+06    1.18214e+06   -4.67807e+06   -1.80611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.11239e+02    7.98423e+01    4.85510e-06

           Step           Time
       16715000    33430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18226e+04    5.98228e+04    4.11928e+04    3.64906e+03   -9.53705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82652e+04    3.76328e+05    9.49836e+05   -5.81419e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10636e+04   -5.85930e+06    1.18303e+06   -4.67627e+06   -1.80611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.10967e+02    2.81569e+01    4.87948e-06

           Step           Time
       16720000    33440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15545e+04    5.99478e+04    4.12747e+04    3.51568e+03   -9.81484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83062e+04    3.76269e+05    9.50184e+05   -5.81156e+04   -7.30580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16097e+04   -5.86107e+06    1.18107e+06   -4.68000e+06   -1.80586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.10776e+02    1.10607e+01    4.79110e-06

           Step           Time
       16725000    33450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16158e+04    6.09382e+04    4.10618e+04    3.74114e+03   -9.70745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82883e+04    3.76713e+05    9.46174e+05   -5.81651e+04   -7.29919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10199e+04   -5.85751e+06    1.18360e+06   -4.67391e+06   -1.80578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.11135e+02    1.67622e+01    4.92318e-06

           Step           Time
       16730000    33460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18513e+04    6.00616e+04    4.14453e+04    3.54621e+03   -9.74727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82634e+04    3.76741e+05    9.50603e+05   -5.81048e+04   -7.31088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08444e+04   -5.86537e+06    1.18456e+06   -4.68082e+06   -1.80579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13448e+02   -2.10698e+02    1.74877e+01    4.88263e-06

           Step           Time
       16735000    33470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18355e+04    6.00720e+04    4.11944e+04    3.68589e+03   -9.35483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81284e+04    3.76303e+05    9.47406e+05   -5.81373e+04   -7.30257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08850e+04   -5.86055e+06    1.18501e+06   -4.67554e+06   -1.80580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.10934e+02   -1.16454e+01    4.84330e-06

           Step           Time
       16740000    33480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18248e+04    6.08011e+04    4.10421e+04    3.85002e+03   -9.85155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81389e+04    3.75738e+05    9.50068e+05   -5.82225e+04   -7.30757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11017e+04   -5.86308e+06    1.18485e+06   -4.67823e+06   -1.80560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.11552e+02    3.66599e+01    4.79716e-06

           Step           Time
       16745000    33490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17128e+04    6.02147e+04    4.09846e+04    3.46630e+03   -9.71451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82867e+04    3.76330e+05    9.48744e+05   -5.80768e+04   -7.30436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09970e+04   -5.86142e+06    1.18298e+06   -4.67844e+06   -1.80550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.10495e+02   -1.58556e+00    4.88951e-06

           Step           Time
       16750000    33500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19754e+04    6.08020e+04    4.10082e+04    3.78635e+03   -9.77786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80509e+04    3.76846e+05    9.49364e+05   -5.81829e+04   -7.30114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11189e+04   -5.85614e+06    1.18548e+06   -4.67067e+06   -1.80536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.11264e+02    6.62571e+01    4.91320e-06

           Step           Time
       16755000    33510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17630e+04    6.02061e+04    4.13484e+04    3.75628e+03   -9.89104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83274e+04    3.75932e+05    9.46939e+05   -5.81464e+04   -7.29968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11265e+04   -5.85831e+06    1.18259e+06   -4.67573e+06   -1.80532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.11000e+02    8.02088e+00    4.92720e-06

           Step           Time
       16760000    33520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13735e+04    6.01337e+04    4.11616e+04    3.70786e+03   -9.78599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84267e+04    3.76926e+05    9.45101e+05   -5.81253e+04   -7.29934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14349e+04   -5.85898e+06    1.18323e+06   -4.67575e+06   -1.80522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.10847e+02    3.88660e+00    4.86386e-06

           Step           Time
       16765000    33530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14559e+04    6.03063e+04    4.15027e+04    3.63422e+03   -9.66772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82860e+04    3.76937e+05    9.46004e+05   -5.81386e+04   -7.30085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10818e+04   -5.85945e+06    1.18240e+06   -4.67706e+06   -1.80508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.10943e+02   -1.04681e+01    4.85126e-06

           Step           Time
       16770000    33540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16844e+04    6.02354e+04    4.12482e+04    3.71979e+03   -9.71711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81874e+04    3.76732e+05    9.46462e+05   -5.81546e+04   -7.29934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10635e+04   -5.85788e+06    1.18392e+06   -4.67396e+06   -1.80505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.11059e+02   -1.67615e+01    4.85698e-06

           Step           Time
       16775000    33550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15703e+04    6.00642e+04    4.10165e+04    3.63840e+03   -9.69458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84214e+04    3.76665e+05    9.44670e+05   -5.81691e+04   -7.29853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10119e+04   -5.85934e+06    1.18252e+06   -4.67682e+06   -1.80487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.11164e+02   -1.40539e+01    4.77215e-06

           Step           Time
       16780000    33560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16964e+04    6.03853e+04    4.11080e+04    3.67637e+03   -9.55234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83141e+04    3.76831e+05    9.45839e+05   -5.81724e+04   -7.29913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11605e+04   -5.85784e+06    1.18406e+06   -4.67378e+06   -1.80480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.11188e+02    4.28248e+01    4.82130e-06

           Step           Time
       16785000    33570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18137e+04    5.94084e+04    4.12097e+04    3.68722e+03   -9.83988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80621e+04    3.77402e+05    9.48116e+05   -5.80767e+04   -7.30099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09552e+04   -5.85825e+06    1.18117e+06   -4.67708e+06   -1.80475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12553e+02   -2.10495e+02   -2.23425e+01    4.94188e-06

           Step           Time
       16790000    33580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16511e+04    6.03276e+04    4.08354e+04    3.65047e+03   -9.64575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81247e+04    3.76807e+05    9.43755e+05   -5.81003e+04   -7.29844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11578e+04   -5.85988e+06    1.18258e+06   -4.67730e+06   -1.80467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.10666e+02   -5.86132e+01    4.83232e-06

           Step           Time
       16795000    33590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16221e+04    6.03538e+04    4.14646e+04    3.82591e+03   -9.80697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83501e+04    3.76104e+05    9.45122e+05   -5.81008e+04   -7.30062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11137e+04   -5.86058e+06    1.18680e+06   -4.67378e+06   -1.80452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14042e+02   -2.10669e+02   -2.20660e+01    4.89831e-06

           Step           Time
       16800000    33600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20354e+04    6.02813e+04    4.09960e+04    3.74006e+03   -9.58888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79756e+04    3.76949e+05    9.46737e+05   -5.81268e+04   -7.29870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11416e+04   -5.85656e+06    1.18562e+06   -4.67095e+06   -1.80450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13729e+02   -2.10857e+02    8.60995e+00    4.96316e-06

           Step           Time
       16805000    33610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18539e+04    6.04702e+04    4.15143e+04    3.77468e+03   -9.84403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79732e+04    3.75785e+05    9.47963e+05   -5.81417e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12262e+04   -5.86052e+06    1.18136e+06   -4.67915e+06   -1.80439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.10966e+02    2.25993e+01    4.89722e-06

           Step           Time
       16810000    33620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19944e+04    6.02666e+04    4.15636e+04    3.66466e+03   -9.76976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80758e+04    3.76106e+05    9.46098e+05   -5.80912e+04   -7.30165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11523e+04   -5.86059e+06    1.18253e+06   -4.67806e+06   -1.80425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.10600e+02   -3.84855e+01    4.85391e-06

           Step           Time
       16815000    33630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16224e+04    6.04903e+04    4.12815e+04    3.53781e+03   -9.84476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83722e+04    3.76766e+05    9.44941e+05   -5.81433e+04   -7.29787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10707e+04   -5.85777e+06    1.18102e+06   -4.67675e+06   -1.80420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.10977e+02   -2.12754e+01    4.85854e-06

           Step           Time
       16820000    33640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14366e+04    6.03581e+04    4.12289e+04    3.58344e+03   -9.76309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81655e+04    3.76962e+05    9.41852e+05   -5.81755e+04   -7.29603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08184e+04   -5.85957e+06    1.18456e+06   -4.67501e+06   -1.80412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.11211e+02   -6.31098e+01    4.93604e-06

           Step           Time
       16825000    33650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20388e+04    6.04092e+04    4.10880e+04    3.67082e+03   -9.79849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81926e+04    3.77656e+05    9.46824e+05   -5.81608e+04   -7.29704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16394e+04   -5.85348e+06    1.18480e+06   -4.66867e+06   -1.80395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.11104e+02    1.48851e+01    4.81267e-06

           Step           Time
       16830000    33660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21329e+04    6.04663e+04    4.11414e+04    3.86038e+03   -9.71441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80616e+04    3.76229e+05    9.47413e+05   -5.81381e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09239e+04   -5.86346e+06    1.18435e+06   -4.67911e+06   -1.80388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.10940e+02   -3.79153e+01    4.76942e-06

           Step           Time
       16835000    33670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18599e+04    6.09704e+04    4.09586e+04    3.74405e+03   -9.59752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80659e+04    3.76478e+05    9.49822e+05   -5.81411e+04   -7.30619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08716e+04   -5.86116e+06    1.18641e+06   -4.67475e+06   -1.80390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13939e+02   -2.10962e+02   -1.22854e+00    4.90162e-06

           Step           Time
       16840000    33680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19975e+04    6.05681e+04    4.11937e+04    3.75023e+03   -9.93484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80389e+04    3.75943e+05    9.48024e+05   -5.81560e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12144e+04   -5.86201e+06    1.18471e+06   -4.67730e+06   -1.80380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.11069e+02   -2.04323e+01    4.86637e-06

           Step           Time
       16845000    33690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22112e+04    6.06732e+04    4.12253e+04    3.84005e+03   -9.76941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81181e+04    3.75723e+05    9.47949e+05   -5.81653e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10089e+04   -5.86108e+06    1.18688e+06   -4.67420e+06   -1.80377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14062e+02   -2.11136e+02   -1.14644e+01    4.91322e-06

           Step           Time
       16850000    33700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15435e+04    6.06274e+04    4.10660e+04    3.65905e+03   -9.94719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80336e+04    3.77137e+05    9.49340e+05   -5.82772e+04   -7.30826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07513e+04   -5.86433e+06    1.18461e+06   -4.67972e+06   -1.80363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13463e+02   -2.11949e+02    2.47455e+01    4.83000e-06

           Step           Time
       16855000    33710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13743e+04    6.10601e+04    4.12457e+04    3.58938e+03   -9.69714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82728e+04    3.76182e+05    9.46093e+05   -5.81817e+04   -7.29816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10343e+04   -5.85719e+06    1.18206e+06   -4.67513e+06   -1.80355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.11256e+02    4.92007e+00    4.90720e-06

Writing checkpoint, step 16859800 at Tue Sep 19 08:33:49 2023


           Step           Time
       16860000    33720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15156e+04    5.98055e+04    4.11261e+04    3.69771e+03   -9.72111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79586e+04    3.77396e+05    9.50223e+05   -5.82221e+04   -7.31104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12180e+04   -5.86604e+06    1.18038e+06   -4.68566e+06   -1.80340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12344e+02   -2.11548e+02    1.66324e+01    4.80730e-06

           Step           Time
       16865000    33730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20236e+04    6.01776e+04    4.14550e+04    3.68049e+03   -9.92162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79403e+04    3.77109e+05    9.43852e+05   -5.80818e+04   -7.29603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14802e+04   -5.85631e+06    1.18434e+06   -4.67197e+06   -1.80331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.10532e+02   -8.03239e+01    4.83716e-06

           Step           Time
       16870000    33740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16855e+04    6.06497e+04    4.12348e+04    3.72569e+03   -9.77920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82564e+04    3.76558e+05    9.44717e+05   -5.81472e+04   -7.29765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11502e+04   -5.85760e+06    1.18462e+06   -4.67298e+06   -1.80331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.11005e+02   -1.82436e+01    4.79613e-06

           Step           Time
       16875000    33750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15325e+04    6.07109e+04    4.11932e+04    3.70962e+03   -9.72273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82075e+04    3.77657e+05    9.43360e+05   -5.81645e+04   -7.29869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06339e+04   -5.85958e+06    1.18229e+06   -4.67729e+06   -1.80315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.11131e+02   -3.38177e+01    4.78794e-06

           Step           Time
       16880000    33760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19422e+04    6.04675e+04    4.11999e+04    3.59588e+03   -9.68481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81559e+04    3.77285e+05    9.50056e+05   -5.81118e+04   -7.30651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11600e+04   -5.86044e+06    1.18688e+06   -4.67356e+06   -1.80314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14063e+02   -2.10749e+02    3.26977e+00    4.87996e-06

           Step           Time
       16885000    33770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17760e+04    6.07971e+04    4.13330e+04    3.76870e+03   -9.76223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80551e+04    3.76955e+05    9.44170e+05   -5.81265e+04   -7.30078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12016e+04   -5.86061e+06    1.18418e+06   -4.67643e+06   -1.80307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.10855e+02   -2.85666e+01    4.86349e-06

           Step           Time
       16890000    33780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12853e+04    6.03723e+04    4.11669e+04    3.67131e+03   -9.78672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84635e+04    3.76698e+05    9.48166e+05   -5.81379e+04   -7.30434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11738e+04   -5.86126e+06    1.17934e+06   -4.68193e+06   -1.80292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12067e+02   -2.10938e+02   -4.89909e+00    4.82844e-06

           Step           Time
       16895000    33790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23925e+04    5.98534e+04    4.09602e+04    3.54739e+03   -9.71914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80340e+04    3.75848e+05    9.49752e+05   -5.82148e+04   -7.30900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07361e+04   -5.86581e+06    1.18247e+06   -4.68334e+06   -1.80287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.11496e+02   -3.29183e+01    4.85915e-06

           Step           Time
       16900000    33800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17056e+04    6.06063e+04    4.14042e+04    3.81973e+03   -9.66105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79191e+04    3.76433e+05    9.47703e+05   -5.81621e+04   -7.30040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13013e+04   -5.85733e+06    1.18512e+06   -4.67221e+06   -1.80277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13597e+02   -2.11113e+02   -3.26006e+00    4.86147e-06

           Step           Time
       16905000    33810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18091e+04    6.01585e+04    4.12789e+04    3.67871e+03   -9.70835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81106e+04    3.76370e+05    9.46172e+05   -5.81585e+04   -7.29622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11509e+04   -5.85535e+06    1.18280e+06   -4.67255e+06   -1.80265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11088e+02    2.04026e+01    4.97015e-06

           Step           Time
       16910000    33820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20247e+04    6.03936e+04    4.10261e+04    3.76392e+03   -9.67534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80272e+04    3.77188e+05    9.46604e+05   -5.81504e+04   -7.30209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09223e+04   -5.85996e+06    1.18212e+06   -4.67785e+06   -1.80261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.11029e+02   -7.77428e+00    4.99477e-06

           Step           Time
       16915000    33830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17348e+04    5.97603e+04    4.14605e+04    3.51711e+03   -9.92783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82360e+04    3.77335e+05    9.48264e+05   -5.80788e+04   -7.30622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11173e+04   -5.86280e+06    1.18209e+06   -4.68071e+06   -1.80252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.10510e+02   -2.37459e+01    4.87170e-06

           Step           Time
       16920000    33840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09879e+04    6.07417e+04    4.11112e+04    3.77727e+03   -9.70816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82754e+04    3.77599e+05    9.46800e+05   -5.81157e+04   -7.30085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14755e+04   -5.85791e+06    1.18567e+06   -4.67224e+06   -1.80240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.10777e+02    1.00912e+01    4.84921e-06

           Step           Time
       16925000    33850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21170e+04    6.03363e+04    4.09014e+04    3.59719e+03   -9.83199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80717e+04    3.76197e+05    9.45832e+05   -5.81282e+04   -7.29973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13019e+04   -5.85933e+06    1.18376e+06   -4.67557e+06   -1.80237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.10868e+02   -5.04271e+01    4.78823e-06

           Step           Time
       16930000    33860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18280e+04    6.05189e+04    4.10607e+04    3.54665e+03   -9.81374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79890e+04    3.76451e+05    9.49369e+05   -5.81910e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13410e+04   -5.86282e+06    1.18380e+06   -4.67902e+06   -1.80222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.11323e+02   -1.53019e+01    4.95538e-06

           Step           Time
       16935000    33870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15757e+04    6.01280e+04    4.11259e+04    3.62162e+03   -9.83777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81726e+04    3.77308e+05    9.52614e+05   -5.81106e+04   -7.31187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15176e+04   -5.86376e+06    1.18060e+06   -4.68316e+06   -1.80206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12402e+02   -2.10741e+02    5.38506e+01    4.92536e-06

           Step           Time
       16940000    33880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12651e+04    6.02726e+04    4.12342e+04    3.62804e+03   -9.64542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82289e+04    3.77619e+05    9.48153e+05   -5.81786e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10507e+04   -5.85921e+06    1.18129e+06   -4.67792e+06   -1.80200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.11233e+02    3.08091e+01    4.80933e-06

           Step           Time
       16945000    33890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17297e+04    6.06806e+04    4.10621e+04    3.80469e+03   -9.74912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82426e+04    3.76941e+05    9.48050e+05   -5.81910e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09287e+04   -5.86074e+06    1.18113e+06   -4.67961e+06   -1.80184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.11323e+02    2.68896e+01    4.82775e-06

           Step           Time
       16950000    33900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18933e+04    6.08905e+04    4.10259e+04    3.70400e+03   -9.66086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81548e+04    3.77302e+05    9.45147e+05   -5.81541e+04   -7.29959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11674e+04   -5.85812e+06    1.18408e+06   -4.67404e+06   -1.80182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11055e+02   -2.03898e+01    4.88292e-06

           Step           Time
       16955000    33910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14961e+04    5.98573e+04    4.13322e+04    3.58413e+03   -9.72812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82707e+04    3.76274e+05    9.43116e+05   -5.80663e+04   -7.29820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10036e+04   -5.86106e+06    1.18167e+06   -4.67939e+06   -1.80179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.10420e+02   -7.03796e+01    4.88752e-06

           Step           Time
       16960000    33920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13647e+04    6.03129e+04    4.13106e+04    3.73794e+03   -9.70981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81252e+04    3.77905e+05    9.56449e+05   -5.81047e+04   -7.31123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11580e+04   -5.85868e+06    1.18458e+06   -4.67411e+06   -1.80166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.10698e+02    1.05963e+02    4.82869e-06

           Step           Time
       16965000    33930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13510e+04    6.06816e+04    4.12261e+04    3.76682e+03   -9.68893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83277e+04    3.77774e+05    9.42299e+05   -5.81797e+04   -7.29683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12051e+04   -5.85806e+06    1.18580e+06   -4.67226e+06   -1.80154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13778e+02   -2.11241e+02   -2.34859e+01    4.86237e-06

           Step           Time
       16970000    33940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16749e+04    6.03709e+04    4.13954e+04    3.62737e+03   -9.85244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83119e+04    3.77112e+05    9.47235e+05   -5.81698e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12923e+04   -5.86086e+06    1.18587e+06   -4.67499e+06   -1.80146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13797e+02   -2.11170e+02    6.85298e+00    4.87746e-06

           Step           Time
       16975000    33950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17500e+04    6.00068e+04    4.12354e+04    3.71200e+03   -9.63776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83812e+04    3.77076e+05    9.45025e+05   -5.81416e+04   -7.30712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08672e+04   -5.86684e+06    1.18131e+06   -4.68553e+06   -1.80143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12590e+02   -2.10965e+02   -5.74597e+01    4.76410e-06

           Step           Time
       16980000    33960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16418e+04    6.07185e+04    4.13096e+04    3.55906e+03   -9.78458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78923e+04    3.76719e+05    9.47288e+05   -5.81459e+04   -7.30188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11046e+04   -5.85958e+06    1.18290e+06   -4.67668e+06   -1.80136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.10996e+02   -1.26037e+01    4.87660e-06

           Step           Time
       16985000    33970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17514e+04    5.99256e+04    4.10795e+04    3.79172e+03   -9.48975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84473e+04    3.77089e+05    9.49146e+05   -5.82108e+04   -7.30689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11219e+04   -5.86223e+06    1.18280e+06   -4.67943e+06   -1.80127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11467e+02    4.39819e+01    4.78908e-06

           Step           Time
       16990000    33980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16540e+04    6.03236e+04    4.11126e+04    3.59883e+03   -9.80571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83613e+04    3.76641e+05    9.46480e+05   -5.81732e+04   -7.30009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10122e+04   -5.85889e+06    1.18141e+06   -4.67748e+06   -1.80113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.11194e+02   -1.20477e+01    4.83382e-06

           Step           Time
       16995000    33990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16616e+04    5.95987e+04    4.13467e+04    3.59250e+03   -9.77771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83455e+04    3.77454e+05    9.44738e+05   -5.80407e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07807e+04   -5.86252e+06    1.18269e+06   -4.67983e+06   -1.80108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.10234e+02   -4.82349e+01    4.81666e-06

           Step           Time
       17000000    34000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17693e+04    6.04177e+04    4.13559e+04    3.52543e+03   -9.83913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82093e+04    3.77231e+05    9.54929e+05   -5.80805e+04   -7.31709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09525e+04   -5.86662e+06    1.17902e+06   -4.68761e+06   -1.80091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11982e+02   -2.10522e+02    2.32681e+01    4.76528e-06

           Step           Time
       17005000    34010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15473e+04    6.03576e+04    4.17104e+04    3.67453e+03   -9.84022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82598e+04    3.77431e+05    9.52805e+05   -5.81712e+04   -7.31128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08747e+04   -5.86263e+06    1.18522e+06   -4.67741e+06   -1.80089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.11180e+02    9.13542e+01    4.82397e-06

           Step           Time
       17010000    34020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14139e+04    6.06057e+04    4.14706e+04    3.78009e+03   -9.96351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82194e+04    3.78312e+05    9.49878e+05   -5.81440e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10600e+04   -5.85804e+06    1.18353e+06   -4.67451e+06   -1.80080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10982e+02    5.12300e+01    4.88472e-06

           Step           Time
       17015000    34030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18819e+04    6.11138e+04    4.13664e+04    3.60680e+03   -9.59730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81988e+04    3.76202e+05    9.49841e+05   -5.82224e+04   -7.30404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10945e+04   -5.85856e+06    1.18546e+06   -4.67310e+06   -1.80072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13686e+02   -2.11551e+02    5.80196e+01    4.86335e-06

           Step           Time
       17020000    34040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15804e+04    6.04193e+04    4.14164e+04    3.71767e+03   -9.69876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81347e+04    3.76890e+05    9.46688e+05   -5.81194e+04   -7.30460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11419e+04   -5.86243e+06    1.18164e+06   -4.68079e+06   -1.80063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.10804e+02   -3.04292e+01    4.78796e-06

           Step           Time
       17025000    34050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16230e+04    6.04255e+04    4.12739e+04    3.75075e+03   -9.83879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.76971e+05    9.48735e+05   -5.82116e+04   -7.31024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12154e+04   -5.86603e+06    1.18254e+06   -4.68350e+06   -1.80048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.11473e+02    9.00242e+00    4.79887e-06

Writing checkpoint, step 17025400 at Tue Sep 19 08:48:49 2023


           Step           Time
       17030000    34060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19672e+04    6.02543e+04    4.12162e+04    3.50628e+03   -9.88629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79601e+04    3.76630e+05    9.49872e+05   -5.81875e+04   -7.30822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07784e+04   -5.86411e+06    1.18056e+06   -4.68355e+06   -1.80036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.11298e+02   -1.95148e+01    4.77299e-06

           Step           Time
       17035000    34070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13534e+04    6.04525e+04    4.11555e+04    3.70623e+03   -9.76012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81761e+04    3.76586e+05    9.46913e+05   -5.80731e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11124e+04   -5.85976e+06    1.18272e+06   -4.67704e+06   -1.80039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.10469e+02   -1.45233e+01    4.78726e-06

           Step           Time
       17040000    34080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15689e+04    6.02950e+04    4.13707e+04    3.58039e+03   -9.93865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81085e+04    3.77368e+05    9.45805e+05   -5.81354e+04   -7.29986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10077e+04   -5.85883e+06    1.18081e+06   -4.67802e+06   -1.80026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12457e+02   -2.10920e+02   -1.61071e+00    4.82227e-06

           Step           Time
       17045000    34090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19753e+04    6.06007e+04    4.10538e+04    3.67327e+03   -9.79728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82462e+04    3.76268e+05    9.48002e+05   -5.81208e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11770e+04   -5.86018e+06    1.18187e+06   -4.67832e+06   -1.80017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.10814e+02    1.09586e+01    4.79470e-06

           Step           Time
       17050000    34100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16963e+04    6.08212e+04    4.12750e+04    3.67724e+03   -9.58377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82755e+04    3.77690e+05    9.47391e+05   -5.81191e+04   -7.30000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11822e+04   -5.85570e+06    1.18159e+06   -4.67411e+06   -1.80007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.10802e+02    7.58911e+00    4.87602e-06

           Step           Time
       17055000    34110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19378e+04    6.06190e+04    4.12285e+04    3.62851e+03   -9.65114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81114e+04    3.76581e+05    9.45471e+05   -5.81730e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09789e+04   -5.86194e+06    1.17994e+06   -4.68200e+06   -1.80001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12227e+02   -2.11193e+02   -3.95362e+01    4.83208e-06

           Step           Time
       17060000    34120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17098e+04    6.04300e+04    4.13067e+04    3.59524e+03   -9.69915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80650e+04    3.76261e+05    9.51866e+05   -5.81619e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13942e+04   -5.86068e+06    1.18321e+06   -4.67747e+06   -1.79993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13092e+02   -2.11112e+02    3.98071e+01    4.82523e-06

           Step           Time
       17065000    34130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16356e+04    6.14878e+04    4.11353e+04    3.81116e+03   -9.91227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78534e+04    3.76748e+05    9.49833e+05   -5.81737e+04   -7.31121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11445e+04   -5.86565e+06    1.18390e+06   -4.68175e+06   -1.79975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.11197e+02   -2.85746e+00    4.80416e-06

           Step           Time
       17070000    34140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22113e+04    6.07673e+04    4.15523e+04    3.57793e+03   -9.85715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80730e+04    3.76445e+05    9.48200e+05   -5.81588e+04   -7.30313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11460e+04   -5.85918e+06    1.18546e+06   -4.67372e+06   -1.79973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13687e+02   -2.11089e+02    8.92244e+00    4.83458e-06

           Step           Time
       17075000    34150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18518e+04    6.09857e+04    4.14159e+04    3.78308e+03   -9.67958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80805e+04    3.76143e+05    9.47176e+05   -5.81688e+04   -7.29977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08076e+04   -5.85737e+06    1.18340e+06   -4.67397e+06   -1.79968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.11162e+02    1.07260e+01    4.85539e-06

           Step           Time
       17080000    34160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18394e+04    6.03555e+04    4.12193e+04    3.71794e+03   -9.63304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80560e+04    3.76950e+05    9.45732e+05   -5.81666e+04   -7.30380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13797e+04   -5.86235e+06    1.18384e+06   -4.67852e+06   -1.79955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.11146e+02   -2.69297e+01    4.80045e-06

           Step           Time
       17085000    34170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17256e+04    6.08459e+04    4.10544e+04    3.60230e+03   -9.68683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81049e+04    3.75825e+05    9.40345e+05   -5.81681e+04   -7.29446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10307e+04   -5.85979e+06    1.18011e+06   -4.67967e+06   -1.79947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12273e+02   -2.11157e+02   -1.10940e+02    4.79286e-06

           Step           Time
       17090000    34180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16870e+04    6.04075e+04    4.10919e+04    3.58074e+03   -9.78237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82203e+04    3.76844e+05    9.47272e+05   -5.81672e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09288e+04   -5.86079e+06    1.18346e+06   -4.67733e+06   -1.79944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.11150e+02   -7.87056e+00    4.68585e-06

           Step           Time
       17095000    34190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16745e+04    5.99665e+04    4.14766e+04    3.66397e+03   -9.75478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82068e+04    3.76500e+05    9.49833e+05   -5.81363e+04   -7.30569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08035e+04   -5.86146e+06    1.18230e+06   -4.67915e+06   -1.79942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.10926e+02    2.88648e+01    4.90671e-06

           Step           Time
       17100000    34200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16728e+04    6.09404e+04    4.10070e+04    3.62023e+03   -9.71955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84036e+04    3.76706e+05    9.53313e+05   -5.81891e+04   -7.31073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12260e+04   -5.86175e+06    1.18222e+06   -4.67953e+06   -1.79912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.11309e+02    7.86608e+01    4.84578e-06

           Step           Time
       17105000    34210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16325e+04    6.06362e+04    4.10793e+04    3.63805e+03   -9.94400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82343e+04    3.76373e+05    9.47646e+05   -5.81030e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14017e+04   -5.85994e+06    1.18454e+06   -4.67540e+06   -1.79906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13444e+02   -2.10685e+02    7.83857e+00    4.86623e-06

           Step           Time
       17110000    34220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16447e+04    6.08687e+04    4.09455e+04    3.81726e+03   -9.65925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81465e+04    3.76796e+05    9.46564e+05   -5.81377e+04   -7.30180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11170e+04   -5.85970e+06    1.18056e+06   -4.67914e+06   -1.79899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12392e+02   -2.10937e+02   -2.29783e+01    4.84225e-06

           Step           Time
       17115000    34230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17820e+04    6.02157e+04    4.15402e+04    3.73081e+03   -9.81887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81712e+04    3.76191e+05    9.45590e+05   -5.81584e+04   -7.29758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10678e+04   -5.85727e+06    1.18400e+06   -4.67327e+06   -1.79890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.11087e+02   -2.03518e+01    4.81177e-06

           Step           Time
       17120000    34240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14450e+04    5.98094e+04    4.12588e+04    3.59912e+03   -9.85426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82416e+04    3.76833e+05    9.49013e+05   -5.82040e+04   -7.30888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10819e+04   -5.86566e+06    1.18067e+06   -4.68499e+06   -1.79883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.11418e+02    3.24497e+01    4.89923e-06

           Step           Time
       17125000    34250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19783e+04    6.05730e+04    4.12298e+04    3.61285e+03   -9.79555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79363e+04    3.75417e+05    9.45303e+05   -5.81303e+04   -7.29535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10472e+04   -5.85618e+06    1.18137e+06   -4.67481e+06   -1.79878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.10883e+02   -5.22079e+01    4.81924e-06

           Step           Time
       17130000    34260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14554e+04    6.04304e+04    4.14988e+04    3.67932e+03   -9.66336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80864e+04    3.76178e+05    9.48230e+05   -5.81833e+04   -7.30299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11785e+04   -5.86010e+06    1.18119e+06   -4.67891e+06   -1.79865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.11267e+02   -4.52588e+00    4.85166e-06

           Step           Time
       17135000    34270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12898e+04    6.05422e+04    4.12285e+04    3.67300e+03   -9.80791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81994e+04    3.76918e+05    9.48735e+05   -5.80981e+04   -7.30529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12678e+04   -5.86134e+06    1.18391e+06   -4.67743e+06   -1.79866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.10650e+02    4.17116e+00    4.82630e-06

           Step           Time
       17140000    34280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15755e+04    6.02197e+04    4.12835e+04    3.68732e+03   -9.65452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82611e+04    3.76308e+05    9.47521e+05   -5.82394e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09354e+04   -5.86542e+06    1.17980e+06   -4.68562e+06   -1.79853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12190e+02   -2.11675e+02   -1.52091e+01    4.78711e-06

           Step           Time
       17145000    34290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14608e+04    5.98917e+04    4.14818e+04    3.73893e+03   -9.63069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82762e+04    3.76058e+05    9.53301e+05   -5.82708e+04   -7.31078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14594e+04   -5.86301e+06    1.18172e+06   -4.68129e+06   -1.79844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.11902e+02    1.01323e+02    4.77635e-06

           Step           Time
       17150000    34300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18505e+04    6.07953e+04    4.10158e+04    3.57187e+03   -9.85419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82420e+04    3.75741e+05    9.46385e+05   -5.82514e+04   -7.29796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12014e+04   -5.85727e+06    1.18507e+06   -4.67220e+06   -1.79842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.11762e+02    3.87577e+01    4.87950e-06

           Step           Time
       17155000    34310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16415e+04    5.95020e+04    4.14519e+04    3.68722e+03   -9.99146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83540e+04    3.76048e+05    9.49177e+05   -5.81491e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11784e+04   -5.86308e+06    1.17995e+06   -4.68313e+06   -1.79829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.11019e+02    7.27317e-01    4.81225e-06

           Step           Time
       17160000    34320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21214e+04    6.04994e+04    4.13697e+04    3.65732e+03   -9.89588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81216e+04    3.76662e+05    9.47053e+05   -5.82439e+04   -7.30230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10487e+04   -5.85991e+06    1.18567e+06   -4.67424e+06   -1.79817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.11707e+02   -9.89549e+00    4.85445e-06

           Step           Time
       17165000    34330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14912e+04    5.98789e+04    4.15447e+04    3.79082e+03   -9.95043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83249e+04    3.75319e+05    9.49434e+05   -5.81701e+04   -7.31003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12474e+04   -5.86712e+06    1.17962e+06   -4.68750e+06   -1.79804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12143e+02   -2.11171e+02   -9.24604e+00    4.82149e-06

           Step           Time
       17170000    34340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14189e+04    6.05772e+04    4.10498e+04    3.54436e+03   -9.70539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83187e+04    3.76442e+05    9.46162e+05   -5.81693e+04   -7.30133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12501e+04   -5.86044e+06    1.18376e+06   -4.67668e+06   -1.79800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11166e+02    1.36999e+01    4.75261e-06

           Step           Time
       17175000    34350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20481e+04    5.97498e+04    4.16309e+04    3.68504e+03   -9.73879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81406e+04    3.76220e+05    9.50058e+05   -5.81448e+04   -7.30230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10294e+04   -5.85763e+06    1.18327e+06   -4.67436e+06   -1.79788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13108e+02   -2.10988e+02    2.39094e+01    4.81724e-06

           Step           Time
       17180000    34360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20590e+04    6.03628e+04    4.12468e+04    3.66038e+03   -9.62765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80797e+04    3.75819e+05    9.47516e+05   -5.81293e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08891e+04   -5.86147e+06    1.18345e+06   -4.67802e+06   -1.79780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.10876e+02   -6.07864e+00    4.88091e-06

           Step           Time
       17185000    34370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16224e+04    6.08143e+04    4.09659e+04    3.61284e+03   -9.56715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82513e+04    3.76403e+05    9.49662e+05   -5.81479e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08875e+04   -5.86043e+06    1.18287e+06   -4.67756e+06   -1.79767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.11010e+02    6.63989e+01    4.77133e-06

           Step           Time
       17190000    34380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17309e+04    5.95473e+04    4.13749e+04    3.55796e+03   -9.85624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83030e+04    3.75597e+05    9.45707e+05   -5.81104e+04   -7.30107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13128e+04   -5.86191e+06    1.18290e+06   -4.67901e+06   -1.79765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.10739e+02   -2.21929e+01    4.80667e-06

Writing checkpoint, step 17190900 at Tue Sep 19 09:03:49 2023


           Step           Time
       17195000    34390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18305e+04    6.05004e+04    4.13284e+04    3.69132e+03   -9.82933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80773e+04    3.75748e+05    9.48455e+05   -5.81250e+04   -7.30895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09271e+04   -5.86634e+06    1.18569e+06   -4.68065e+06   -1.79752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13750e+02   -2.10844e+02   -3.29646e+01    4.82031e-06

           Step           Time
       17200000    34400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22781e+04    6.09991e+04    4.12002e+04    3.71844e+03   -9.81888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79710e+04    3.75948e+05    9.46830e+05   -5.80878e+04   -7.29555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10291e+04   -5.85348e+06    1.18418e+06   -4.66930e+06   -1.79744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.10575e+02   -7.60970e+00    4.79876e-06

           Step           Time
       17205000    34410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17366e+04    6.03959e+04    4.11854e+04    3.81421e+03   -9.84360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81501e+04    3.75435e+05    9.49101e+05   -5.82140e+04   -7.30993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09936e+04   -5.86717e+06    1.18384e+06   -4.68333e+06   -1.79730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.11490e+02    1.47630e+01    4.77671e-06

           Step           Time
       17210000    34420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14179e+04    6.02751e+04    4.15555e+04    3.70650e+03   -9.54260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82935e+04    3.76122e+05    9.51170e+05   -5.81670e+04   -7.30771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10859e+04   -5.86180e+06    1.18338e+06   -4.67841e+06   -1.79727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.11149e+02    4.31624e+01    4.78956e-06

           Step           Time
       17215000    34430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16859e+04    6.05888e+04    4.11808e+04    3.66032e+03   -9.65708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83915e+04    3.75738e+05    9.50020e+05   -5.83086e+04   -7.30883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09816e+04   -5.86455e+06    1.18263e+06   -4.68192e+06   -1.79716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.12177e+02    7.96672e+01    4.74158e-06

           Step           Time
       17220000    34440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15416e+04    6.07946e+04    4.09563e+04    3.77543e+03   -9.84647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80929e+04    3.76035e+05    9.48474e+05   -5.82045e+04   -7.30097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11083e+04   -5.85824e+06    1.18501e+06   -4.67323e+06   -1.79709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13569e+02   -2.11421e+02    6.79736e+01    4.87403e-06

           Step           Time
       17225000    34450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18454e+04    5.99067e+04    4.11314e+04    3.73388e+03   -9.69170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83232e+04    3.75220e+05    9.46989e+05   -5.81635e+04   -7.30887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08808e+04   -5.86870e+06    1.18341e+06   -4.68529e+06   -1.79694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.11123e+02   -6.53560e+01    4.79235e-06

           Step           Time
       17230000    34460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13333e+04    6.06837e+04    4.11253e+04    3.75697e+03   -9.68653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81519e+04    3.76143e+05    9.52002e+05   -5.82216e+04   -7.31197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09880e+04   -5.86569e+06    1.18114e+06   -4.68455e+06   -1.79686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.11545e+02    7.09397e+01    4.85035e-06

           Step           Time
       17235000    34470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15071e+04    6.02737e+04    4.12189e+04    3.60828e+03   -9.73808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80795e+04    3.76912e+05    9.45719e+05   -5.81572e+04   -7.29922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10249e+04   -5.85877e+06    1.18310e+06   -4.67567e+06   -1.79686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.11078e+02   -4.00173e+01    4.74010e-06

           Step           Time
       17240000    34480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16894e+04    6.01288e+04    4.14186e+04    3.68665e+03   -9.90810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83796e+04    3.76347e+05    9.44122e+05   -5.81567e+04   -7.30096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12718e+04   -5.86199e+06    1.18163e+06   -4.68035e+06   -1.79670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.11074e+02   -2.97404e+01    4.80687e-06

           Step           Time
       17245000    34490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19171e+04    6.01365e+04    4.12581e+04    3.70163e+03   -9.61906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82913e+04    3.76389e+05    9.43608e+05   -5.80658e+04   -7.29629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10813e+04   -5.85759e+06    1.18220e+06   -4.67539e+06   -1.79666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.10416e+02   -4.75920e+01    4.77762e-06

           Step           Time
       17250000    34500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17838e+04    6.00313e+04    4.13087e+04    3.42199e+03   -9.62623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83333e+04    3.76234e+05    9.41563e+05   -5.80662e+04   -7.29646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09864e+04   -5.86049e+06    1.18075e+06   -4.67974e+06   -1.79655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12441e+02   -2.10419e+02   -1.06600e+02    4.75878e-06

           Step           Time
       17255000    34510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15388e+04    6.05028e+04    4.13250e+04    3.73382e+03   -9.79304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82142e+04    3.75957e+05    9.44130e+05   -5.82103e+04   -7.30081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10239e+04   -5.86239e+06    1.18291e+06   -4.67948e+06   -1.79651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11463e+02   -9.42847e+00    4.79542e-06

           Step           Time
       17260000    34520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16245e+04    5.99434e+04    4.13237e+04    3.78545e+03   -9.68476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83345e+04    3.77118e+05    9.45732e+05   -5.81428e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13488e+04   -5.86000e+06    1.18377e+06   -4.67623e+06   -1.79641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.10974e+02   -6.13682e-01    4.81007e-06

           Step           Time
       17265000    34530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11843e+04    5.99063e+04    4.13601e+04    3.63694e+03   -9.69854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82481e+04    3.77674e+05    9.47656e+05   -5.82021e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12533e+04   -5.86338e+06    1.18263e+06   -4.68075e+06   -1.79634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.11404e+02    2.81366e+01    4.81669e-06

           Step           Time
       17270000    34540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19468e+04    5.97445e+04    4.12042e+04    3.73918e+03   -9.60692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82336e+04    3.76922e+05    9.48074e+05   -5.80913e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10128e+04   -5.86008e+06    1.18470e+06   -4.67538e+06   -1.79619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.10600e+02   -9.75901e+00    4.78698e-06

           Step           Time
       17275000    34550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12729e+04    6.03988e+04    4.12616e+04    3.57264e+03   -9.68023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82630e+04    3.76818e+05    9.42101e+05   -5.81336e+04   -7.29694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13649e+04   -5.85970e+06    1.18044e+06   -4.67926e+06   -1.79611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.10907e+02   -4.70280e+01    4.85309e-06

           Step           Time
       17280000    34560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15605e+04    6.04349e+04    4.10170e+04    3.58172e+03   -9.53094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83235e+04    3.75991e+05    9.49805e+05   -5.81311e+04   -7.30740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10601e+04   -5.86328e+06    1.18319e+06   -4.68010e+06   -1.79601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.10889e+02    6.18058e+00    4.80105e-06

           Step           Time
       17285000    34570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18236e+04    6.03950e+04    4.11041e+04    3.71908e+03   -9.88024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80724e+04    3.76020e+05    9.52446e+05   -5.81015e+04   -7.31001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08163e+04   -5.86360e+06    1.18039e+06   -4.68321e+06   -1.79584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.10674e+02    3.25916e+00    4.75901e-06

           Step           Time
       17290000    34580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19070e+04    5.98493e+04    4.14725e+04    3.67845e+03   -9.74793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84046e+04    3.76119e+05    9.49226e+05   -5.81841e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07239e+04   -5.86026e+06    1.18368e+06   -4.67658e+06   -1.79587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.11273e+02    4.68547e+01    4.83984e-06

           Step           Time
       17295000    34590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14712e+04    6.02358e+04    4.14936e+04    3.76755e+03   -9.87294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82534e+04    3.76828e+05    9.47648e+05   -5.80539e+04   -7.30270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08724e+04   -5.86006e+06    1.18308e+06   -4.67697e+06   -1.79571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.10330e+02    2.32864e+01    4.73708e-06

           Step           Time
       17300000    34600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18219e+04    6.06015e+04    4.14261e+04    3.76243e+03   -9.76530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81541e+04    3.76341e+05    9.45792e+05   -5.81174e+04   -7.29716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09770e+04   -5.85617e+06    1.18220e+06   -4.67396e+06   -1.79561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.10790e+02   -4.28625e+01    4.84913e-06

           Step           Time
       17305000    34610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15075e+04    6.03577e+04    4.12300e+04    3.53273e+03   -9.90981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82192e+04    3.76760e+05    9.49498e+05   -5.81586e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10916e+04   -5.86160e+06    1.17843e+06   -4.68317e+06   -1.79543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11828e+02   -2.11088e+02    3.96013e+01    4.81100e-06

           Step           Time
       17310000    34620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16384e+04    5.98009e+04    4.14340e+04    3.58362e+03   -9.85294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82532e+04    3.76713e+05    9.46971e+05   -5.81338e+04   -7.30118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11349e+04   -5.85964e+06    1.18044e+06   -4.67919e+06   -1.79542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12361e+02   -2.10909e+02   -1.74473e+01    4.77229e-06

           Step           Time
       17315000    34630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16585e+04    6.02220e+04    4.14904e+04    3.48190e+03   -9.71927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81324e+04    3.76410e+05    9.45808e+05   -5.81994e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08193e+04   -5.86357e+06    1.18171e+06   -4.68186e+06   -1.79535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.11384e+02   -1.83069e+01    4.83806e-06

           Step           Time
       17320000    34640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15447e+04    6.03892e+04    4.14097e+04    3.58945e+03   -9.94097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82032e+04    3.76513e+05    9.50906e+05   -5.81523e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13515e+04   -5.86264e+06    1.17997e+06   -4.68267e+06   -1.79530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12236e+02   -2.11042e+02    3.17095e+01    4.79571e-06

           Step           Time
       17325000    34650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14418e+04    5.99574e+04    4.13519e+04    3.53759e+03   -9.62960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80628e+04    3.77174e+05    9.52591e+05   -5.82082e+04   -7.31053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08425e+04   -5.86341e+06    1.18192e+06   -4.68149e+06   -1.79519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.11448e+02    7.35900e+01    4.73983e-06

           Step           Time
       17330000    34660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15732e+04    6.04972e+04    4.13670e+04    3.67311e+03   -9.67068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81634e+04    3.75979e+05    9.52612e+05   -5.81572e+04   -7.30930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11091e+04   -5.86215e+06    1.18204e+06   -4.68011e+06   -1.79503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.11078e+02    3.87598e+01    4.78799e-06

           Step           Time
       17335000    34670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12267e+04    6.03172e+04    4.14049e+04    3.59467e+03   -9.76879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82253e+04    3.76505e+05    9.50276e+05   -5.82276e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10706e+04   -5.86428e+06    1.18263e+06   -4.68165e+06   -1.79499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.11588e+02    6.36129e+01    4.74517e-06

           Step           Time
       17340000    34680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15162e+04    6.05536e+04    4.10327e+04    3.63461e+03   -9.77484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80943e+04    3.76103e+05    9.46120e+05   -5.82016e+04   -7.30445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11423e+04   -5.86423e+06    1.18455e+06   -4.67968e+06   -1.79485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.11400e+02   -4.81973e+01    4.81566e-06

           Step           Time
       17345000    34690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13343e+04    6.02650e+04    4.13691e+04    3.71255e+03   -9.64425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82834e+04    3.75595e+05    9.50248e+05   -5.81671e+04   -7.30887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11781e+04   -5.86470e+06    1.18008e+06   -4.68462e+06   -1.79475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.11150e+02    1.07889e+01    4.70265e-06

           Step           Time
       17350000    34700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16807e+04    6.03810e+04    4.09939e+04    3.72776e+03   -9.74658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82295e+04    3.75784e+05    9.50893e+05   -5.80838e+04   -7.30843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09146e+04   -5.86365e+06    1.18482e+06   -4.67883e+06   -1.79468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.10546e+02    2.78483e+01    4.80967e-06

           Step           Time
       17355000    34710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19056e+04    6.09054e+04    4.11412e+04    3.57407e+03   -9.52589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80053e+04    3.75489e+05    9.48963e+05   -5.82099e+04   -7.30293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11377e+04   -5.85955e+06    1.18412e+06   -4.67543e+06   -1.79450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.11460e+02    4.77524e+01    4.79463e-06

Writing checkpoint, step 17355600 at Tue Sep 19 09:18:49 2023


           Step           Time
       17360000    34720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17104e+04    6.01181e+04    4.14898e+04    3.80197e+03   -9.67663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81242e+04    3.76128e+05    9.39314e+05   -5.80615e+04   -7.28824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11633e+04   -5.85413e+06    1.18325e+06   -4.67088e+06   -1.79449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.10384e+02   -1.32996e+02    4.71946e-06

           Step           Time
       17365000    34730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14064e+04    6.02853e+04    4.12017e+04    3.59363e+03   -9.70935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84500e+04    3.75340e+05    9.44046e+05   -5.80727e+04   -7.29803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12031e+04   -5.86029e+06    1.18088e+06   -4.67941e+06   -1.79436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.10466e+02   -6.68413e+01    4.76034e-06

           Step           Time
       17370000    34740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20823e+04    6.08890e+04    4.10798e+04    3.63089e+03   -9.74721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80664e+04    3.76149e+05    9.48675e+05   -5.80873e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06683e+04   -5.85992e+06    1.18371e+06   -4.67621e+06   -1.79428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.10571e+02   -1.64108e+01    4.76509e-06

           Step           Time
       17375000    34750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19629e+04    5.99099e+04    4.09035e+04    3.76882e+03   -9.87020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81223e+04    3.76245e+05    9.46828e+05   -5.81859e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09913e+04   -5.86151e+06    1.18118e+06   -4.68033e+06   -1.79416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.11286e+02   -3.11673e+01    4.73474e-06

           Step           Time
       17380000    34760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13672e+04    6.06759e+04    4.08914e+04    3.60898e+03   -9.49997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82035e+04    3.76108e+05    9.50983e+05   -5.80863e+04   -7.31135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08328e+04   -5.86626e+06    1.18155e+06   -4.68472e+06   -1.79408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.10564e+02    1.18905e+01    4.73266e-06

           Step           Time
       17385000    34770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18743e+04    5.98073e+04    4.14825e+04    3.70938e+03   -9.81881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82582e+04    3.75901e+05    9.42562e+05   -5.80753e+04   -7.29647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13122e+04   -5.85946e+06    1.18326e+06   -4.67620e+06   -1.79401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.10485e+02   -5.21564e+01    4.82767e-06

           Step           Time
       17390000    34780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18361e+04    6.01907e+04    4.10677e+04    3.66851e+03   -9.71098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81601e+04    3.75806e+05    9.50087e+05   -5.81361e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12319e+04   -5.86065e+06    1.18226e+06   -4.67839e+06   -1.79389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12840e+02   -2.10925e+02    1.62597e+01    4.68576e-06

           Step           Time
       17395000    34790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19080e+04    6.04110e+04    4.11798e+04    3.68648e+03   -9.80966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81758e+04    3.76059e+05    9.45561e+05   -5.81977e+04   -7.30047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10094e+04   -5.86048e+06    1.18354e+06   -4.67694e+06   -1.79382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.11372e+02   -3.17524e+01    4.78556e-06

           Step           Time
       17400000    34800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16443e+04    6.06725e+04    4.12798e+04    3.53932e+03   -9.74041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81947e+04    3.76510e+05    9.42725e+05   -5.81320e+04   -7.29469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15575e+04   -5.85644e+06    1.18328e+06   -4.67316e+06   -1.79373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13111e+02   -2.10896e+02   -6.90813e+01    4.84172e-06

           Step           Time
       17405000    34810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16663e+04    5.98518e+04    4.17139e+04    3.83747e+03   -9.85842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81861e+04    3.76029e+05    9.45913e+05   -5.81822e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12157e+04   -5.86228e+06    1.18176e+06   -4.68051e+06   -1.79369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.11260e+02   -9.95220e+00    4.81066e-06

           Step           Time
       17410000    34820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18575e+04    6.03205e+04    4.13285e+04    3.78557e+03   -9.74038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81231e+04    3.76356e+05    9.42487e+05   -5.80859e+04   -7.29336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11380e+04   -5.85579e+06    1.18257e+06   -4.67322e+06   -1.79358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.10561e+02   -7.53978e+01    4.70624e-06

           Step           Time
       17415000    34830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18410e+04    6.04084e+04    4.09784e+04    3.54152e+03   -9.85795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82560e+04    3.77386e+05    9.48212e+05   -5.81810e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08608e+04   -5.86290e+06    1.18224e+06   -4.68066e+06   -1.79343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.11250e+02    1.18565e+01    4.70771e-06

           Step           Time
       17420000    34840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17868e+04    5.95235e+04    4.11996e+04    3.65135e+03   -9.75541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83205e+04    3.77079e+05    9.51188e+05   -5.81433e+04   -7.30933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08431e+04   -5.86364e+06    1.18460e+06   -4.67904e+06   -1.79343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.10977e+02    8.21517e+00    4.81845e-06

           Step           Time
       17425000    34850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12802e+04    5.99806e+04    4.13454e+04    3.71636e+03   -9.86640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84864e+04    3.76765e+05    9.48009e+05   -5.81479e+04   -7.30230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14036e+04   -5.85933e+06    1.18354e+06   -4.67579e+06   -1.79339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.11011e+02    5.54662e+01    4.74684e-06

           Step           Time
       17430000    34860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15374e+04    6.09213e+04    4.11341e+04    3.59964e+03   -9.56711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83091e+04    3.76329e+05    9.47343e+05   -5.81256e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11749e+04   -5.86148e+06    1.18235e+06   -4.67913e+06   -1.79319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.10849e+02   -1.06174e+01    4.79098e-06

           Step           Time
       17435000    34870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17416e+04    6.02274e+04    4.10375e+04    3.65873e+03   -9.73855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80287e+04    3.76520e+05    9.52344e+05   -5.81851e+04   -7.31269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10386e+04   -5.86602e+06    1.18280e+06   -4.68322e+06   -1.79312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11280e+02    3.18941e+01    4.73609e-06

           Step           Time
       17440000    34880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19224e+04    6.05289e+04    4.08141e+04    3.81691e+03   -9.75122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82295e+04    3.75746e+05    9.48508e+05   -5.81593e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15346e+04   -5.85835e+06    1.18366e+06   -4.67469e+06   -1.79299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.11093e+02    1.02295e+01    4.82487e-06

           Step           Time
       17445000    34890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13371e+04    6.01127e+04    4.14697e+04    3.63873e+03   -9.86113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81296e+04    3.76059e+05    9.48810e+05   -5.81637e+04   -7.30746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10493e+04   -5.86488e+06    1.17936e+06   -4.68552e+06   -1.79296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12073e+02   -2.11125e+02   -1.08777e+01    4.77931e-06

           Step           Time
       17450000    34900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17673e+04    6.05611e+04    4.12828e+04    3.66953e+03   -9.73742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80387e+04    3.76398e+05    9.43844e+05   -5.81172e+04   -7.29795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11792e+04   -5.85907e+06    1.18296e+06   -4.67611e+06   -1.79281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.10788e+02   -3.38107e+01    4.80241e-06

           Step           Time
       17455000    34910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17159e+04    6.11878e+04    4.09909e+04    3.51126e+03   -9.73548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82134e+04    3.76184e+05    9.45270e+05   -5.80569e+04   -7.29757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14382e+04   -5.85685e+06    1.18346e+06   -4.67339e+06   -1.79269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.10352e+02   -3.04139e+01    4.78738e-06

           Step           Time
       17460000    34920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16181e+04    5.96108e+04    4.10974e+04    3.77037e+03   -9.54720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81086e+04    3.76597e+05    9.45246e+05   -5.81556e+04   -7.30082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09365e+04   -5.86154e+06    1.18369e+06   -4.67785e+06   -1.79272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.11067e+02   -4.77800e+01    4.73941e-06

           Step           Time
       17465000    34930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14849e+04    6.01564e+04    4.10130e+04    3.70046e+03   -9.63519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80855e+04    3.76541e+05    9.45303e+05   -5.81475e+04   -7.29981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09151e+04   -5.86040e+06    1.18353e+06   -4.67687e+06   -1.79258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11008e+02   -2.73460e+01    4.80647e-06

           Step           Time
       17470000    34940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19275e+04    6.06775e+04    4.13637e+04    3.57787e+03   -9.63914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82900e+04    3.76709e+05    9.46899e+05   -5.82203e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11812e+04   -5.85759e+06    1.18475e+06   -4.67284e+06   -1.79243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13499e+02   -2.11536e+02    1.27484e+01    4.88341e-06

           Step           Time
       17475000    34950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15667e+04    6.00240e+04    4.11585e+04    3.63801e+03   -9.87082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80599e+04    3.77726e+05    9.42165e+05   -5.81868e+04   -7.29712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11357e+04   -5.85970e+06    1.18158e+06   -4.67812e+06   -1.79236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.11293e+02   -6.52531e+01    4.79993e-06

           Step           Time
       17480000    34960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13257e+04    6.00117e+04    4.12863e+04    3.66281e+03   -9.78795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82667e+04    3.76760e+05    9.45090e+05   -5.81842e+04   -7.30307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11077e+04   -5.86353e+06    1.18044e+06   -4.68309e+06   -1.79234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12361e+02   -2.11274e+02   -1.93383e+01    4.77776e-06

           Step           Time
       17485000    34970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12595e+04    6.05261e+04    4.14375e+04    3.76493e+03   -9.54471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81899e+04    3.76430e+05    9.46911e+05   -5.81674e+04   -7.30531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08852e+04   -5.86362e+06    1.18397e+06   -4.67965e+06   -1.79224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.11152e+02   -5.02123e+01    4.75130e-06

           Step           Time
       17490000    34980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17806e+04    6.03060e+04    4.11197e+04    3.70759e+03   -9.55748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81335e+04    3.76229e+05    9.42132e+05   -5.81428e+04   -7.29903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12652e+04   -5.86205e+06    1.18258e+06   -4.67947e+06   -1.79216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.10973e+02   -1.01131e+02    4.78764e-06

           Step           Time
       17495000    34990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18148e+04    6.02171e+04    4.11663e+04    3.62530e+03   -9.44892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81951e+04    3.75538e+05    9.50143e+05   -5.81359e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11334e+04   -5.85966e+06    1.18091e+06   -4.67876e+06   -1.79200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.10923e+02    3.05876e+01    4.83288e-06

           Step           Time
       17500000    35000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18241e+04    5.99528e+04    4.15139e+04    3.77901e+03   -9.86222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78699e+04    3.76639e+05    9.45117e+05   -5.82131e+04   -7.30082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10344e+04   -5.86117e+06    1.18139e+06   -4.67978e+06   -1.79190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.11484e+02   -3.52672e+01    4.67481e-06

           Step           Time
       17505000    35010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14665e+04    6.01249e+04    4.11553e+04    3.75633e+03   -9.66258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82590e+04    3.77096e+05    9.46395e+05   -5.81211e+04   -7.30080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08230e+04   -5.85951e+06    1.17944e+06   -4.68007e+06   -1.79183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12095e+02   -2.10816e+02    4.34429e-01    4.68672e-06

           Step           Time
       17510000    35020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16724e+04    6.01730e+04    4.10979e+04    3.73096e+03   -9.58860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82055e+04    3.75957e+05    9.52832e+05   -5.81735e+04   -7.30904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08761e+04   -5.86226e+06    1.18099e+06   -4.68127e+06   -1.79176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.11196e+02    3.43835e+01    4.78448e-06

           Step           Time
       17515000    35030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17500e+04    6.05259e+04    4.12139e+04    3.82175e+03   -9.66986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81646e+04    3.76095e+05    9.43394e+05   -5.81054e+04   -7.29444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08570e+04   -5.85639e+06    1.18526e+06   -4.67113e+06   -1.79171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13635e+02   -2.10703e+02   -4.44012e+01    4.79743e-06

           Step           Time
       17520000    35040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18436e+04    6.07105e+04    4.09006e+04    3.66344e+03   -9.72430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81122e+04    3.75921e+05    9.44853e+05   -5.81206e+04   -7.29592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09961e+04   -5.85676e+06    1.17997e+06   -4.67679e+06   -1.79152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.10813e+02   -3.60041e+01    4.65683e-06

Writing checkpoint, step 17520400 at Tue Sep 19 09:33:49 2023


           Step           Time
       17525000    35050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20590e+04    6.03877e+04    4.11923e+04    3.89880e+03   -9.95755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80983e+04    3.75961e+05    9.47423e+05   -5.80894e+04   -7.30254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12977e+04   -5.86027e+06    1.18402e+06   -4.67625e+06   -1.79145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.10587e+02   -2.52169e+01    4.70253e-06

           Step           Time
       17530000    35060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18357e+04    6.04280e+04    4.12413e+04    3.86149e+03   -9.74605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81829e+04    3.75624e+05    9.48443e+05   -5.81474e+04   -7.30108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11639e+04   -5.85819e+06    1.18126e+06   -4.67693e+06   -1.79140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12576e+02   -2.11007e+02    1.50453e+01    4.79041e-06

           Step           Time
       17535000    35070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14416e+04    6.04652e+04    4.11023e+04    3.81001e+03   -9.85378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82632e+04    3.76455e+05    9.47712e+05   -5.81267e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08791e+04   -5.86226e+06    1.18372e+06   -4.67854e+06   -1.79130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13227e+02   -2.10857e+02   -3.83973e-01    4.76850e-06

           Step           Time
       17540000    35080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19021e+04    6.00966e+04    4.08294e+04    3.65954e+03   -9.88218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81746e+04    3.76546e+05    9.47168e+05   -5.81901e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10851e+04   -5.86427e+06    1.18032e+06   -4.68394e+06   -1.79118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12329e+02   -2.11317e+02   -4.50317e+01    4.78163e-06

           Step           Time
       17545000    35090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15400e+04    6.05649e+04    4.09191e+04    3.61157e+03   -9.79466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83312e+04    3.75764e+05    9.47053e+05   -5.80726e+04   -7.29919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12038e+04   -5.85807e+06    1.18494e+06   -4.67313e+06   -1.79115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13551e+02   -2.10465e+02   -2.75696e+01    4.72473e-06

           Step           Time
       17550000    35100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19688e+04    6.04730e+04    4.10692e+04    3.65552e+03   -9.88101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82032e+04    3.76536e+05    9.49291e+05   -5.81683e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12850e+04   -5.86050e+06    1.18561e+06   -4.67489e+06   -1.79108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13728e+02   -2.11159e+02    1.76675e-01    4.81843e-06

           Step           Time
       17555000    35110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19149e+04    6.03262e+04    4.10759e+04    3.82947e+03   -9.66978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83184e+04    3.76708e+05    9.44848e+05   -5.81940e+04   -7.30047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10874e+04   -5.86022e+06    1.18302e+06   -4.67721e+06   -1.79097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.11345e+02   -1.66997e+01    4.86553e-06

           Step           Time
       17560000    35120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14677e+04    6.03982e+04    4.14002e+04    3.61629e+03   -9.74163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81815e+04    3.76504e+05    9.51035e+05   -5.81651e+04   -7.30917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08287e+04   -5.86364e+06    1.18191e+06   -4.68173e+06   -1.79087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12748e+02   -2.11135e+02    1.85227e+01    4.74123e-06

           Step           Time
       17565000    35130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16345e+04    5.98872e+04    4.14621e+04    3.45592e+03   -9.77817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84597e+04    3.76684e+05    9.49722e+05   -5.81418e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11922e+04   -5.86084e+06    1.18161e+06   -4.67922e+06   -1.79071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.10966e+02    2.19252e+01    4.78196e-06

           Step           Time
       17570000    35140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15679e+04    6.02262e+04    4.12744e+04    3.74923e+03   -9.69591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82711e+04    3.76595e+05    9.50470e+05   -5.82229e+04   -7.30842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11764e+04   -5.86301e+06    1.17904e+06   -4.68397e+06   -1.79064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11989e+02   -2.11554e+02    4.47206e+01    4.67603e-06

           Step           Time
       17575000    35150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17506e+04    6.01577e+04    4.10714e+04    3.62945e+03   -9.72790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80600e+04    3.76522e+05    9.46812e+05   -5.81412e+04   -7.30277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13060e+04   -5.86133e+06    1.18042e+06   -4.68091e+06   -1.79060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12354e+02   -2.10962e+02   -2.03422e+01    4.69198e-06

           Step           Time
       17580000    35160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18551e+04    6.16492e+04    4.12227e+04    3.63817e+03   -9.71547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80578e+04    3.76151e+05    9.45484e+05   -5.81360e+04   -7.29759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09518e+04   -5.85644e+06    1.18219e+06   -4.67425e+06   -1.79046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.10924e+02   -3.21578e+01    4.67670e-06

           Step           Time
       17585000    35170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17920e+04    6.02464e+04    4.12222e+04    3.69708e+03   -1.00355e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82321e+04    3.76770e+05    9.45597e+05   -5.81643e+04   -7.30180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12069e+04   -5.86124e+06    1.18526e+06   -4.67598e+06   -1.79044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13635e+02   -2.11129e+02   -9.17095e+00    4.78924e-06

           Step           Time
       17590000    35180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14806e+04    6.07018e+04    4.10512e+04    3.55922e+03   -9.88809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81451e+04    3.76744e+05    9.49400e+05   -5.81537e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08600e+04   -5.86213e+06    1.18028e+06   -4.68185e+06   -1.79028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12317e+02   -2.11052e+02    2.45885e+01    4.81536e-06

           Step           Time
       17595000    35190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17985e+04    6.07180e+04    4.11435e+04    3.73079e+03   -9.72092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80938e+04    3.75811e+05    9.48554e+05   -5.81733e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13543e+04   -5.85953e+06    1.18239e+06   -4.67714e+06   -1.79020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.11195e+02   -6.32663e+00    4.69517e-06

           Step           Time
       17600000    35200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16766e+04    6.06975e+04    4.12722e+04    3.68471e+03   -9.45111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82241e+04    3.76738e+05    9.50750e+05   -5.81682e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16138e+04   -5.85765e+06    1.18356e+06   -4.67409e+06   -1.79008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.11158e+02    2.72535e+01    4.80583e-06

           Step           Time
       17605000    35210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21030e+04    6.04619e+04    4.13510e+04    3.62766e+03   -9.83144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80556e+04    3.76106e+05    9.50620e+05   -5.81969e+04   -7.30625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12243e+04   -5.86073e+06    1.18432e+06   -4.67641e+06   -1.79006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.11366e+02    1.07166e+01    4.84762e-06

           Step           Time
       17610000    35220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18211e+04    5.99989e+04    4.07251e+04    3.69065e+03   -9.95428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82060e+04    3.76776e+05    9.48428e+05   -5.81214e+04   -7.30554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09364e+04   -5.86303e+06    1.18213e+06   -4.68090e+06   -1.78993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.10819e+02   -1.74177e+01    4.84302e-06

           Step           Time
       17615000    35230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18759e+04    5.98558e+04    4.12563e+04    3.58267e+03   -9.90673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84385e+04    3.77225e+05    9.43416e+05   -5.81266e+04   -7.29362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09009e+04   -5.85510e+06    1.18300e+06   -4.67210e+06   -1.78981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.10856e+02    8.81183e+00    4.86570e-06

           Step           Time
       17620000    35240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20907e+04    6.03009e+04    4.13161e+04    3.51977e+03   -9.74342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80496e+04    3.76541e+05    9.46847e+05   -5.82032e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10174e+04   -5.86241e+06    1.18119e+06   -4.68122e+06   -1.78967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.11411e+02    7.79108e+00    4.64820e-06

           Step           Time
       17625000    35250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17258e+04    6.12590e+04    4.13407e+04    3.77051e+03   -9.86846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80768e+04    3.76228e+05    9.49602e+05   -5.81637e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10994e+04   -5.85860e+06    1.18459e+06   -4.67401e+06   -1.78959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.11125e+02    2.68635e+01    4.72048e-06

           Step           Time
       17630000    35260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20003e+04    6.07618e+04    4.13517e+04    3.59448e+03   -9.77403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82265e+04    3.76250e+05    9.49214e+05   -5.81061e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09024e+04   -5.85730e+06    1.18150e+06   -4.67580e+06   -1.78942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.10707e+02   -3.19483e+00    4.68926e-06

           Step           Time
       17635000    35270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15582e+04    5.99956e+04    4.12850e+04    3.76620e+03   -9.82813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83203e+04    3.77097e+05    9.48486e+05   -5.80972e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13169e+04   -5.85863e+06    1.18180e+06   -4.67683e+06   -1.78947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.10643e+02    3.18438e+01    4.64241e-06

           Step           Time
       17640000    35280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15888e+04    6.05259e+04    4.14292e+04    3.80116e+03   -9.70176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82020e+04    3.76154e+05    9.46763e+05   -5.81775e+04   -7.29840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13590e+04   -5.85646e+06    1.18259e+06   -4.67387e+06   -1.78939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.11225e+02    5.23287e+01    4.73979e-06

           Step           Time
       17645000    35290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15358e+04    6.00398e+04    4.10129e+04    3.59961e+03   -9.74836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82546e+04    3.77295e+05    9.48375e+05   -5.81396e+04   -7.30263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09848e+04   -5.85942e+06    1.18180e+06   -4.67763e+06   -1.78933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.10951e+02    1.44821e+01    4.83916e-06

           Step           Time
       17650000    35300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16924e+04    6.02829e+04    4.14953e+04    3.60041e+03   -9.79673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82616e+04    3.77451e+05    9.49385e+05   -5.82085e+04   -7.30288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08218e+04   -5.85790e+06    1.18443e+06   -4.67346e+06   -1.78921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11450e+02    4.87235e+01    4.73406e-06

           Step           Time
       17655000    35310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14226e+04    6.02360e+04    4.13318e+04    3.64348e+03   -9.78557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81993e+04    3.77329e+05    9.55360e+05   -5.82563e+04   -7.31461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09434e+04   -5.86418e+06    1.18445e+06   -4.67974e+06   -1.78910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.11797e+02    1.33719e+02    4.83299e-06

           Step           Time
       17660000    35320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20148e+04    6.05510e+04    4.11096e+04    3.68990e+03   -9.64106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79915e+04    3.76521e+05    9.46432e+05   -5.81225e+04   -7.30093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09738e+04   -5.85941e+06    1.18018e+06   -4.67923e+06   -1.78899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12290e+02   -2.10826e+02   -3.51269e+01    4.71550e-06

           Step           Time
       17665000    35330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18030e+04    6.00855e+04    4.13511e+04    3.59815e+03   -9.98060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80603e+04    3.76371e+05    9.48620e+05   -5.81597e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15979e+04   -5.86161e+06    1.18294e+06   -4.67867e+06   -1.78890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11096e+02    8.58929e+00    4.83783e-06

           Step           Time
       17670000    35340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09961e+04    6.00902e+04    4.12466e+04    3.62690e+03   -9.58346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81511e+04    3.76675e+05    9.52784e+05   -5.81470e+04   -7.31018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09104e+04   -5.86343e+06    1.18348e+06   -4.67995e+06   -1.78883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.11004e+02    5.51734e+01    4.82108e-06

           Step           Time
       17675000    35350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14806e+04    6.02244e+04    4.14011e+04    3.79159e+03   -9.84261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81031e+04    3.77591e+05    9.44746e+05   -5.81310e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08819e+04   -5.86027e+06    1.18374e+06   -4.67653e+06   -1.78876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.10888e+02   -4.06460e+01    4.74352e-06

           Step           Time
       17680000    35360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20895e+04    6.00194e+04    4.13072e+04    3.71501e+03   -9.70526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83303e+04    3.76410e+05    9.49836e+05   -5.81835e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08466e+04   -5.86036e+06    1.18210e+06   -4.67826e+06   -1.78864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11269e+02    3.32939e+01    4.76078e-06

           Step           Time
       17685000    35370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17228e+04    6.09905e+04    4.13848e+04    3.61377e+03   -9.90887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80959e+04    3.76571e+05    9.47322e+05   -5.81030e+04   -7.30470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10711e+04   -5.86194e+06    1.18320e+06   -4.67874e+06   -1.78857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.10685e+02   -4.43087e+01    4.79868e-06

Writing checkpoint, step 17685700 at Tue Sep 19 09:48:49 2023


           Step           Time
       17690000    35380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15561e+04    6.00934e+04    4.11839e+04    3.71151e+03   -9.61985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82230e+04    3.76514e+05    9.44579e+05   -5.80783e+04   -7.30073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10952e+04   -5.86147e+06    1.18276e+06   -4.67871e+06   -1.78854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.10506e+02   -4.65606e+01    4.75472e-06

           Step           Time
       17695000    35390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16883e+04    5.95189e+04    4.14351e+04    3.60586e+03   -9.71569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79583e+04    3.77493e+05    9.48982e+05   -5.81246e+04   -7.31202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09253e+04   -5.86825e+06    1.18334e+06   -4.68491e+06   -1.78846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.10841e+02   -3.52612e+01    4.67703e-06

           Step           Time
       17700000    35400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18457e+04    6.02804e+04    4.09815e+04    3.64509e+03   -9.71444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80989e+04    3.76414e+05    9.46533e+05   -5.81684e+04   -7.30290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08671e+04   -5.86212e+06    1.18838e+06   -4.67374e+06   -1.78840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14460e+02   -2.11159e+02   -2.61693e+00    4.74188e-06

           Step           Time
       17705000    35410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16663e+04    5.98732e+04    4.12785e+04    3.68181e+03   -9.63613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81614e+04    3.76718e+05    9.45958e+05   -5.81822e+04   -7.30453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12608e+04   -5.86375e+06    1.18219e+06   -4.68156e+06   -1.78819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.11260e+02   -8.16748e+00    4.71927e-06

           Step           Time
       17710000    35420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18374e+04    5.99138e+04    4.12511e+04    3.63368e+03   -9.79583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82336e+04    3.77110e+05    9.51717e+05   -5.81791e+04   -7.30873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14853e+04   -5.86152e+06    1.17957e+06   -4.68195e+06   -1.78812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12130e+02   -2.11236e+02    2.30811e+01    4.69273e-06

           Step           Time
       17715000    35430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16175e+04    6.04811e+04    4.15560e+04    3.77275e+03   -9.77960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82556e+04    3.76592e+05    9.46142e+05   -5.81516e+04   -7.29907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12164e+04   -5.85737e+06    1.18457e+06   -4.67280e+06   -1.78805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.11037e+02    2.62078e+00    4.82145e-06

           Step           Time
       17720000    35440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17382e+04    6.01804e+04    4.11368e+04    3.89804e+03   -9.79748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81908e+04    3.76209e+05    9.48118e+05   -5.81914e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08222e+04   -5.86437e+06    1.18240e+06   -4.68197e+06   -1.78801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.11326e+02    2.93219e+01    4.79261e-06

           Step           Time
       17725000    35450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16338e+04    6.02449e+04    4.11383e+04    3.69949e+03   -9.64891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81316e+04    3.77214e+05    9.46006e+05   -5.81171e+04   -7.30524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12559e+04   -5.86369e+06    1.18133e+06   -4.68236e+06   -1.78785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12594e+02   -2.10787e+02   -6.08301e+01    4.71384e-06

           Step           Time
       17730000    35460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21381e+04    6.03480e+04    4.13187e+04    3.64855e+03   -9.85450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81451e+04    3.76868e+05    9.46028e+05   -5.80902e+04   -7.29880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13262e+04   -5.85693e+06    1.18536e+06   -4.67157e+06   -1.78779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13662e+02   -2.10592e+02   -4.17348e+01    4.83785e-06

           Step           Time
       17735000    35470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18019e+04    6.05983e+04    4.12754e+04    3.43594e+03   -1.00872e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80146e+04    3.76816e+05    9.51228e+05   -5.81465e+04   -7.30906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13112e+04   -5.86281e+06    1.18305e+06   -4.67976e+06   -1.78767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.11000e+02    1.20453e+01    4.73348e-06

           Step           Time
       17740000    35480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16802e+04    6.03073e+04    4.12327e+04    3.64690e+03   -1.00019e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79225e+04    3.76281e+05    9.49635e+05   -5.81533e+04   -7.30746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12292e+04   -5.86368e+06    1.18233e+06   -4.68134e+06   -1.78761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12860e+02   -2.11049e+02    1.67566e+01    4.67981e-06

           Step           Time
       17745000    35490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16089e+04    6.04899e+04    4.10128e+04    3.59663e+03   -9.58861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80773e+04    3.76777e+05    9.49018e+05   -5.81791e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07460e+04   -5.86313e+06    1.18326e+06   -4.67987e+06   -1.78756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.11237e+02    2.30510e+01    4.70768e-06

           Step           Time
       17750000    35500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15292e+04    6.03169e+04    4.12518e+04    3.65434e+03   -9.74156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80676e+04    3.76499e+05    9.47502e+05   -5.81109e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12245e+04   -5.85871e+06    1.18267e+06   -4.67605e+06   -1.78745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.10742e+02    8.07356e+00    4.81642e-06

           Step           Time
       17755000    35510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13282e+04    6.02263e+04    4.10272e+04    3.62496e+03   -9.70269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82425e+04    3.77359e+05    9.52391e+05   -5.81428e+04   -7.31090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08811e+04   -5.86366e+06    1.18281e+06   -4.68085e+06   -1.78737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.10974e+02    5.88989e+01    4.78627e-06

           Step           Time
       17760000    35520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13368e+04    5.98177e+04    4.12389e+04    3.69945e+03   -9.64834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82811e+04    3.77562e+05    9.45336e+05   -5.81141e+04   -7.29684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13271e+04   -5.85601e+06    1.18024e+06   -4.67577e+06   -1.78723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12306e+02   -2.10766e+02   -1.39736e+01    4.81131e-06

           Step           Time
       17765000    35530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21171e+04    6.02597e+04    4.13226e+04    3.60145e+03   -9.86268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79144e+04    3.76453e+05    9.47233e+05   -5.81703e+04   -7.30334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09268e+04   -5.86155e+06    1.18217e+06   -4.67938e+06   -1.78720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.11173e+02   -5.96442e+01    4.80106e-06

           Step           Time
       17770000    35540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16049e+04    6.08621e+04    4.11708e+04    3.87418e+03   -9.63991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82513e+04    3.76301e+05    9.45940e+05   -5.81455e+04   -7.29819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09754e+04   -5.85700e+06    1.18056e+06   -4.67644e+06   -1.78705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.10993e+02   -5.30361e+00    4.81470e-06

           Step           Time
       17775000    35550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18628e+04    5.95856e+04    4.16272e+04    3.82897e+03   -9.70358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81380e+04    3.77766e+05    9.46835e+05   -5.81613e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08981e+04   -5.86453e+06    1.18346e+06   -4.68107e+06   -1.78701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.11108e+02   -2.33314e+01    4.73684e-06

           Step           Time
       17780000    35560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15023e+04    6.04107e+04    4.10141e+04    3.63898e+03   -9.64340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81562e+04    3.77924e+05    9.43734e+05   -5.82657e+04   -7.30070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13469e+04   -5.86088e+06    1.18703e+06   -4.67386e+06   -1.78695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14102e+02   -2.11865e+02    1.18757e+01    4.80590e-06

           Step           Time
       17785000    35570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17354e+04    6.05136e+04    4.10014e+04    3.56827e+03   -9.74417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82355e+04    3.76917e+05    9.47759e+05   -5.81036e+04   -7.30157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09132e+04   -5.85877e+06    1.18378e+06   -4.67499e+06   -1.78682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.10690e+02    3.65970e+00    4.72337e-06

           Step           Time
       17790000    35580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15909e+04    5.98327e+04    4.14424e+04    3.76868e+03   -9.72046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83478e+04    3.77335e+05    9.46198e+05   -5.81344e+04   -7.30174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10325e+04   -5.86005e+06    1.18439e+06   -4.67566e+06   -1.78666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.10913e+02    3.00890e+01    4.85293e-06

           Step           Time
       17795000    35590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12302e+04    5.95552e+04    4.10405e+04    3.65128e+03   -9.69345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81605e+04    3.76959e+05    9.49604e+05   -5.82714e+04   -7.30955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06293e+04   -5.86668e+06    1.18115e+06   -4.68553e+06   -1.78668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.11907e+02    3.75046e+01    4.81163e-06

           Step           Time
       17800000    35600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16473e+04    6.08066e+04    4.09687e+04    3.56007e+03   -9.60040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79837e+04    3.76711e+05    9.44139e+05   -5.81652e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11172e+04   -5.86119e+06    1.18291e+06   -4.67828e+06   -1.78653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11136e+02   -4.14875e+01    4.78300e-06

           Step           Time
       17805000    35610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20284e+04    5.92328e+04    4.09344e+04    3.64093e+03   -9.88008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81264e+04    3.77581e+05    9.48287e+05   -5.81849e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09395e+04   -5.86088e+06    1.18344e+06   -4.67744e+06   -1.78641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.11279e+02    1.19814e+01    4.78353e-06

           Step           Time
       17810000    35620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18083e+04    6.09567e+04    4.13647e+04    3.71044e+03   -9.76045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81437e+04    3.76357e+05    9.51227e+05   -5.81780e+04   -7.30864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13671e+04   -5.86164e+06    1.18203e+06   -4.67961e+06   -1.78622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.11229e+02    2.20475e+01    4.81391e-06

           Step           Time
       17815000    35630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17778e+04    6.03811e+04    4.11896e+04    3.65634e+03   -9.75892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82953e+04    3.75933e+05    9.46681e+05   -5.82013e+04   -7.29916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11617e+04   -5.85804e+06    1.18416e+06   -4.67389e+06   -1.78624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.11398e+02    2.59492e+01    4.87395e-06

           Step           Time
       17820000    35640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13359e+04    6.04420e+04    4.12575e+04    3.79641e+03   -9.74074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82341e+04    3.76434e+05    9.50505e+05   -5.81084e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09672e+04   -5.86162e+06    1.18394e+06   -4.67768e+06   -1.78613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.10724e+02    2.63808e+01    4.79519e-06

           Step           Time
       17825000    35650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19655e+04    6.04209e+04    4.14462e+04    3.62835e+03   -9.70869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82697e+04    3.75063e+05    9.46443e+05   -5.81815e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07190e+04   -5.86192e+06    1.18338e+06   -4.67853e+06   -1.78600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.11254e+02   -2.73200e+01    4.75282e-06

           Step           Time
       17830000    35660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21322e+04    5.99420e+04    4.13574e+04    3.80669e+03   -9.87816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84467e+04    3.75947e+05    9.44159e+05   -5.81500e+04   -7.29838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10420e+04   -5.85958e+06    1.18316e+06   -4.67641e+06   -1.78590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.11026e+02   -2.54458e+01    4.83198e-06

           Step           Time
       17835000    35670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16594e+04    6.06705e+04    4.12436e+04    3.70952e+03   -9.80429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79362e+04    3.76135e+05    9.51255e+05   -5.81016e+04   -7.30381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10095e+04   -5.85809e+06    1.17906e+06   -4.67904e+06   -1.78576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11993e+02   -2.10675e+02    2.15140e+01    4.72940e-06

           Step           Time
       17840000    35680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16833e+04    6.08293e+04    4.13021e+04    3.55015e+03   -9.79664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81310e+04    3.74797e+05    9.43080e+05   -5.81722e+04   -7.29764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10043e+04   -5.86123e+06    1.18110e+06   -4.68013e+06   -1.78563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12533e+02   -2.11187e+02   -4.69444e+01    4.75811e-06

           Step           Time
       17845000    35690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18656e+04    6.05579e+04    4.15117e+04    3.79551e+03   -1.00224e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81162e+04    3.76062e+05    9.48226e+05   -5.81984e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10418e+04   -5.85931e+06    1.18293e+06   -4.67638e+06   -1.78551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11377e+02    5.73905e+00    4.75611e-06

           Step           Time
       17850000    35700.00000

Writing checkpoint, step 17850000 at Tue Sep 19 10:03:49 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16503e+04    6.01608e+04    4.17752e+04    3.67109e+03   -9.79867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83967e+04    3.76280e+05    9.43434e+05   -5.81269e+04   -7.29631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06808e+04   -5.85819e+06    1.18432e+06   -4.67387e+06   -1.78556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13385e+02   -2.10859e+02   -5.65631e+01    4.79029e-06

           Step           Time
       17855000    35710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14106e+04    5.97468e+04    4.11947e+04    3.79208e+03   -9.77519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81519e+04    3.77250e+05    9.42868e+05   -5.81358e+04   -7.29598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09346e+04   -5.85854e+06    1.17891e+06   -4.67963e+06   -1.78543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11955e+02   -2.10923e+02   -5.22157e+01    4.77937e-06

           Step           Time
       17860000    35720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16910e+04    5.97792e+04    4.14085e+04    3.72341e+03   -9.75610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83024e+04    3.76359e+05    9.50468e+05   -5.81823e+04   -7.30693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11517e+04   -5.86199e+06    1.18328e+06   -4.67870e+06   -1.78530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.11260e+02    4.13621e+01    4.84096e-06

           Step           Time
       17865000    35730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15164e+04    6.04841e+04    4.14320e+04    3.57573e+03   -9.73644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79926e+04    3.76274e+05    9.50998e+05   -5.80600e+04   -7.30393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14820e+04   -5.85797e+06    1.18194e+06   -4.67603e+06   -1.78526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.10374e+02    4.98176e+01    4.69894e-06

           Step           Time
       17870000    35740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19217e+04    6.09288e+04    4.10612e+04    3.70755e+03   -9.84046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81632e+04    3.75991e+05    9.47752e+05   -5.82320e+04   -7.29921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10452e+04   -5.85671e+06    1.18576e+06   -4.67095e+06   -1.78508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13767e+02   -2.11621e+02    4.56296e+01    4.73130e-06

           Step           Time
       17875000    35750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15854e+04    5.97563e+04    4.10490e+04    3.61366e+03   -9.77425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79168e+04    3.76680e+05    9.49171e+05   -5.81270e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12417e+04   -5.85856e+06    1.18274e+06   -4.67582e+06   -1.78506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.10859e+02   -1.03378e+01    4.86033e-06

           Step           Time
       17880000    35760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26265e+04    6.00633e+04    4.11223e+04    3.58957e+03   -9.72469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81242e+04    3.76387e+05    9.51989e+05   -5.82083e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09047e+04   -5.85890e+06    1.18327e+06   -4.67563e+06   -1.78482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.11448e+02    6.25794e+01    4.69183e-06

           Step           Time
       17885000    35770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13599e+04    5.97833e+04    4.13742e+04    3.75104e+03   -9.91763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84174e+04    3.76928e+05    9.46662e+05   -5.81148e+04   -7.29983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10258e+04   -5.85856e+06    1.18480e+06   -4.67376e+06   -1.78491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13512e+02   -2.10771e+02   -1.49277e+01    4.75562e-06

           Step           Time
       17890000    35780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15790e+04    6.01215e+04    4.14035e+04    3.81914e+03   -9.79463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84434e+04    3.77120e+05    9.43897e+05   -5.81586e+04   -7.29704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11238e+04   -5.85748e+06    1.18569e+06   -4.67179e+06   -1.78475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13749e+02   -2.11088e+02   -3.95052e+00    4.80046e-06

           Step           Time
       17895000    35790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13412e+04    6.03724e+04    4.12191e+04    3.54043e+03   -9.65094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82571e+04    3.76554e+05    9.46682e+05   -5.81714e+04   -7.30580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09997e+04   -5.86466e+06    1.18067e+06   -4.68399e+06   -1.78470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.11181e+02   -1.33483e+01    4.77025e-06

           Step           Time
       17900000    35800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17915e+04    6.10190e+04    4.12120e+04    3.83731e+03   -9.66914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81599e+04    3.76098e+05    9.45186e+05   -5.81430e+04   -7.29537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13424e+04   -5.85454e+06    1.18331e+06   -4.67123e+06   -1.78445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.10975e+02    9.11882e+00    4.84434e-06

           Step           Time
       17905000    35810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19080e+04    5.96607e+04    4.10509e+04    3.58209e+03   -9.67483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79780e+04    3.75989e+05    9.53276e+05   -5.81984e+04   -7.31006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11661e+04   -5.86332e+06    1.18243e+06   -4.68089e+06   -1.78453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.11376e+02    2.97683e+01    4.75082e-06

           Step           Time
       17910000    35820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21466e+04    6.12835e+04    4.09950e+04    3.64727e+03   -9.81553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80540e+04    3.76317e+05    9.51145e+05   -5.81074e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09966e+04   -5.85829e+06    1.18468e+06   -4.67361e+06   -1.78430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.10717e+02   -6.20991e+00    4.74520e-06

           Step           Time
       17915000    35830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19348e+04    6.09932e+04    4.11842e+04    3.81934e+03   -9.99693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82338e+04    3.75593e+05    9.44464e+05   -5.81573e+04   -7.30020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12279e+04   -5.86090e+06    1.18409e+06   -4.67681e+06   -1.78424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.11078e+02   -4.47036e+01    4.71596e-06

           Step           Time
       17920000    35840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22121e+04    6.05255e+04    4.12251e+04    3.68926e+03   -9.59743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79751e+04    3.76241e+05    9.47877e+05   -5.81679e+04   -7.30026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12483e+04   -5.85703e+06    1.18236e+06   -4.67468e+06   -1.78418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.11156e+02   -1.14453e+01    4.81731e-06

           Step           Time
       17925000    35850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20958e+04    6.01527e+04    4.12360e+04    3.65482e+03   -9.78836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82089e+04    3.76444e+05    9.46935e+05   -5.81097e+04   -7.30045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10442e+04   -5.85858e+06    1.18708e+06   -4.67150e+06   -1.78403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14115e+02   -2.10733e+02   -8.49536e+00    4.69911e-06

           Step           Time
       17930000    35860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14776e+04    5.97830e+04    4.12306e+04    3.66924e+03   -9.68305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82605e+04    3.76378e+05    9.44205e+05   -5.81221e+04   -7.29759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07188e+04   -5.85967e+06    1.18206e+06   -4.67761e+06   -1.78406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.10824e+02   -3.45865e+01    4.76295e-06

           Step           Time
       17935000    35870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15023e+04    5.98415e+04    4.11669e+04    3.73814e+03   -9.77742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82755e+04    3.76125e+05    9.48396e+05   -5.81567e+04   -7.30350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09618e+04   -5.86142e+06    1.18190e+06   -4.67952e+06   -1.78387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.11075e+02    3.26939e+01    4.82515e-06

           Step           Time
       17940000    35880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16515e+04    6.01926e+04    4.13049e+04    3.80653e+03   -9.80773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82114e+04    3.76573e+05    9.47002e+05   -5.81884e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12068e+04   -5.86152e+06    1.18353e+06   -4.67799e+06   -1.78375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11304e+02    1.58783e+01    4.74952e-06

           Step           Time
       17945000    35890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20598e+04    6.01383e+04    4.13442e+04    3.72065e+03   -9.93838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80007e+04    3.75883e+05    9.45055e+05   -5.81101e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10549e+04   -5.86174e+06    1.18598e+06   -4.67576e+06   -1.78371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13824e+02   -2.10736e+02   -6.20669e+01    4.73561e-06

           Step           Time
       17950000    35900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14258e+04    6.08311e+04    4.08428e+04    3.72124e+03   -9.75209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81639e+04    3.76244e+05    9.46684e+05   -5.81442e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08573e+04   -5.86069e+06    1.18462e+06   -4.67606e+06   -1.78360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.10984e+02    3.75180e+00    4.75927e-06

           Step           Time
       17955000    35910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16460e+04    6.00465e+04    4.11122e+04    3.68568e+03   -9.72579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83000e+04    3.77781e+05    9.51654e+05   -5.81568e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12189e+04   -5.85976e+06    1.18368e+06   -4.67608e+06   -1.78355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.11075e+02    1.01329e+02    4.85172e-06

           Step           Time
       17960000    35920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16138e+04    5.96129e+04    4.13682e+04    3.84755e+03   -9.74474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83382e+04    3.76509e+05    9.45769e+05   -5.81231e+04   -7.29533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10397e+04   -5.85510e+06    1.18027e+06   -4.67482e+06   -1.78349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.10830e+02    2.24565e+01    4.77100e-06

           Step           Time
       17965000    35930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20218e+04    6.07311e+04    4.13203e+04    3.69782e+03   -9.65699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81840e+04    3.76915e+05    9.50888e+05   -5.81134e+04   -7.30707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12320e+04   -5.85986e+06    1.18361e+06   -4.67625e+06   -1.78324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.10760e+02    3.86682e+01    4.76740e-06

           Step           Time
       17970000    35940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13334e+04    6.01127e+04    4.12550e+04    3.76421e+03   -1.00934e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80856e+04    3.77045e+05    9.49838e+05   -5.81856e+04   -7.30547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11510e+04   -5.86117e+06    1.17983e+06   -4.68134e+06   -1.78322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12198e+02   -2.11284e+02    4.79553e+01    4.77840e-06

           Step           Time
       17975000    35950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14421e+04    6.01782e+04    4.12060e+04    3.73953e+03   -9.70938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82461e+04    3.76138e+05    9.51794e+05   -5.82317e+04   -7.31379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13138e+04   -5.86767e+06    1.18047e+06   -4.68720e+06   -1.78312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.11618e+02    3.88469e+01    4.76968e-06

           Step           Time
       17980000    35960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15115e+04    6.14611e+04    4.11533e+04    3.55236e+03   -9.80240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82342e+04    3.76829e+05    9.45806e+05   -5.81255e+04   -7.30143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09459e+04   -5.85987e+06    1.18168e+06   -4.67819e+06   -1.78295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.10848e+02   -1.32171e+01    4.72119e-06

           Step           Time
       17985000    35970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18709e+04    6.04008e+04    4.11283e+04    3.56940e+03   -9.76640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83347e+04    3.76427e+05    9.46932e+05   -5.81206e+04   -7.29751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09938e+04   -5.85574e+06    1.17992e+06   -4.67583e+06   -1.78294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.10813e+02    2.97275e+01    4.71987e-06

           Step           Time
       17990000    35980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19667e+04    5.99428e+04    4.15884e+04    3.72536e+03   -9.81466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83043e+04    3.76347e+05    9.46333e+05   -5.81170e+04   -7.29694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14432e+04   -5.85522e+06    1.18339e+06   -4.67183e+06   -1.78284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.10787e+02   -9.26765e+00    4.74995e-06

           Step           Time
       17995000    35990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15264e+04    6.02491e+04    4.15191e+04    3.74985e+03   -9.81705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81344e+04    3.77271e+05    9.48697e+05   -5.81249e+04   -7.30184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10451e+04   -5.85759e+06    1.18306e+06   -4.67453e+06   -1.78277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.10844e+02    1.89651e+01    4.80162e-06



Received the INT signal, stopping within 100 steps

           Step           Time
       17996600    35993.20000

Writing checkpoint, step 17996600 at Tue Sep 19 10:17:52 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14809e+04    6.00088e+04    4.11112e+04    3.71021e+03   -9.89709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83066e+04    3.77666e+05    9.47450e+05   -5.81122e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12040e+04   -5.86054e+06    1.18413e+06   -4.67641e+06   -1.78273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.10752e+02   -2.19681e+01    4.66840e-06


Energy conservation over simulation part #2 of length 16416.6 ns, time 19576.6 to 35993.2 ns
  Conserved energy drift: 1.93e-05 kJ/mol/ps per atom


	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 8208351 steps using 82084 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16690e+04    6.02535e+04    4.11768e+04    3.68192e+03   -9.66906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82158e+04    3.77098e+05    9.47637e+05   -5.81469e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10629e+04   -5.86062e+06    1.18286e+06   -4.67776e+06   -1.85431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.11003e+02    3.46227e-01    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.86428e+01    1.86428e+01    1.31824e+01

   Total Virial (kJ/mol)
    3.94303e+05    1.17847e+02    1.70369e+02
    1.18151e+02    3.94299e+05    9.41553e+01
    1.70630e+02    9.44182e+01    3.94120e+05

   Pressure (bar)
   -6.93031e-02   -6.73177e-01   -1.04638e+00
   -6.75378e-01   -3.84785e-01   -9.34184e-01
   -1.04827e+00   -9.36089e-01    1.49277e+00

      T-Protein  T-non-Protein
    3.13056e+02    3.12995e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check         3377895.403984    30401058.636     0.0
 NxN Ewald Elec. + LJ [F]         3497614179.381504 230842535839.179    98.1
 NxN Ewald Elec. + LJ [V&F]        35329649.413696  3780272487.265     1.6
 1,4 nonbonded interactions          569872.976526    51288567.887     0.0
 Shift-X                              36763.408950      220580.454     0.0
 Bonds                               111699.240408     6590255.184     0.0
 Propers                             485212.044312   111113558.147     0.0
 Impropers                            36026.452539     7493502.128     0.0
 Virial                              367664.756940     6617965.625     0.0
 Stop-CM                              36762.961080      367629.611     0.0
 Calc-Ekin                           735255.638640    19851902.243     0.0
 Lincs                               106700.354649     6402021.279     0.0
 Lincs-Mat                           542539.167696     2170156.671     0.0
 Constraint-V                       3673737.781911    33063640.037     0.0
 Constraint-Vir                      356704.133832     8560899.212     0.0
 Settle                             1153445.690871   426774905.622     0.2
 CMAP                                 14208.655581    24154714.488     0.0
 Urey-Bradley                        394123.973265    72124687.107     0.0
-----------------------------------------------------------------------------
 Total                                             235430004370.777   100.0
-----------------------------------------------------------------------------


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 1 MPI rank, each using 20 OpenMP threads

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Neighbor search        1   20      82085    1042.296      75245.163   2.3
 Launch GPU ops.        1   20    8208351     916.867      66190.262   2.0
 Force                  1   20    8208351    3794.968     273965.338   8.4
 Wait PME GPU gather    1   20    8208351    4688.365     338461.246  10.4
 Reduce GPU PME F       1   20    8208351    1560.368     112645.656   3.5
 Wait GPU NB local                           4838.326     349287.183  10.8
 NB X/F buffer ops.     1   20   16334617    9059.028     653987.072  20.2
 Write traj.            1   20       1689      44.528       3214.563   0.1
 Update                 1   20    8208351    3367.609     243113.610   7.5
 Constraints            1   20    8208351    2182.032     157524.679   4.9
 Rest                                       13449.633     970952.504  29.9
-----------------------------------------------------------------------------
 Total                                      44944.020    3244587.276 100.0
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:   898880.132    44944.020     2000.0
                         12h29:04
                 (ns/day)    (hour/ns)
Performance:       31.559        0.760
Finished mdrun on rank 0 Tue Sep 19 10:17:52 2023

